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enzymes (4) Show 4 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-17 14:44:52 UTC

Update Date

2022-09-22 17:45:12 UTC

HMDB ID

HMDB0001913

Secondary Accession Numbers

HMDB01913

Metabolite Identification

Common Name

Omeprazole

Description

Omeprazole is a highly effective inhibitor of gastric acid secretion used in the therapy of stomach ulcers, dyspepsia, peptic ulcer disease , gastroesophageal reflux disease and Zollinger-Ellison syndrome. The drug inhibits the H(+)-K(+)-ATPase (H(+)-K(+)-exchanging ATPase) in the proton pump of Gastric Parietal Cells.--Pubchem. Omeprazole is one of the most widely prescribed drugs internationally and is available over the counter in some countries.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0001913
     RDKit          3D
Omeprazole
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.6102    1.8100    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835    0.4317    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130   -0.1222   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -1.4702   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179   -1.9834   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -1.1454   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.3202   -0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.1579   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327    0.2076   -0.2280 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.2816    1.3666    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -1.2342    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.9351    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -1.2070    1.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -1.0144    2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -0.5450    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -0.3671    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -0.2826   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936    0.2043   -1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163    1.6438   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -0.4728   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.1752   -1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    0.7776   -0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    0.1919   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    0.7429   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.3762   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285    2.0693    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229    2.1502    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8821   -2.1266   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -3.0532   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -2.1036   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -1.4555    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -1.2122    3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831   -1.0611    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334   -0.6157    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069    0.6502    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    2.1081   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4136    1.9598   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    2.0578   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    0.9122   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.8627   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -0.3336   -2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    1.8029    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    1.7938    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  6  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
M  END

338
  Mrv1652305271900242D          

 24 26  0  0  1  0            999 V2000
    6.5951    0.4967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827   -1.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    1.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451    0.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001913

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

> <INCHI_KEY>
SUBDBMMJDZJVOS-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O3S

> <MOLECULAR_WEIGHT>
345.416

> <EXACT_MASS>
345.114712179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.45452081435165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.28847920995732

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294157685436991

> <JCHEM_PKA_STRONGEST_BASIC>
4.772761279525659

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
93.66229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
omeprazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001913
     RDKit          3D
Omeprazole
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.6102    1.8100    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835    0.4317    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130   -0.1222   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -1.4702   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179   -1.9834   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -1.1454   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.3202   -0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.1579   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327    0.2076   -0.2280 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.2816    1.3666    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -1.2342    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.9351    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -1.2070    1.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -1.0144    2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -0.5450    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -0.3671    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -0.2826   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936    0.2043   -1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163    1.6438   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -0.4728   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.1752   -1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    0.7776   -0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    0.1919   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    0.7429   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.3762   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285    2.0693    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229    2.1502    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8821   -2.1266   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -3.0532   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -2.1036   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -1.4555    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -1.2122    3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831   -1.0611    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334   -0.6157    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069    0.6502    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    2.1081   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4136    1.9598   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    2.0578   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    0.9122   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.8627   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -0.3336   -2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    1.8029    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    1.7938    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  6  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 338                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  S   UNK     0      12.311   0.927   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      17.701  -3.074   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.081   2.261   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.414   2.467   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       9.872   2.166   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       9.872  -0.312   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      15.391   0.927   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.081  -0.407   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.621  -0.407   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.391  -1.740   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.771   0.927   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415   1.697   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.931  -1.740   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415   0.157   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.701  -0.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.621  -3.074   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081   2.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.931   0.927   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081  -0.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.748   1.697   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.748   0.157   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.241  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.241  -3.074   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.080   1.697   0.000  0.00  0.00           C+0
CONECT    1    3    8   11                                                  
CONECT    2   13   23                                                       
CONECT    3    1                                                            
CONECT    4   20   24                                                       
CONECT    5   11   12                                                       
CONECT    6   11   14                                                       
CONECT    7    9   18                                                       
CONECT    8    1    9                                                       
CONECT    9    7    8   10                                                  
CONECT   10    9   13   16                                                  
CONECT   11    1    5    6                                                  
CONECT   12    5   14   17                                                  
CONECT   13    2   10   15                                                  
CONECT   14    6   12   19                                                  
CONECT   15   13   18   22                                                  
CONECT   16   10                                                            
CONECT   17   12   20                                                       
CONECT   18    7   15                                                       
CONECT   19   14   21                                                       
CONECT   20    4   17   21                                                  
CONECT   21   19   20                                                       
CONECT   22   15                                                            
CONECT   23    2                                                            
CONECT   24    4                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0001913
HETATM    1  C1  UNL     1       7.610   1.810   0.221  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.483   0.432   0.000  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.213  -0.122  -0.134  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.017  -1.470  -0.357  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.718  -1.983  -0.491  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.651  -1.145  -0.396  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.312  -1.320  -0.460  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.683  -0.158  -0.281  1.00  0.00           C  
HETATM    9  S1  UNL     1      -0.033   0.208  -0.228  1.00  0.00           S  
HETATM   10  O2  UNL     1      -0.282   1.367   0.718  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.920  -1.234   0.385  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.362  -0.935   0.547  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.879  -1.207   1.799  1.00  0.00           N  
HETATM   14  C9  UNL     1      -4.185  -1.014   2.046  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.053  -0.545   1.076  1.00  0.00           C  
HETATM   16  C11 UNL     1      -6.482  -0.367   1.371  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.512  -0.283  -0.152  1.00  0.00           C  
HETATM   18  O3  UNL     1      -5.294   0.204  -1.206  1.00  0.00           O  
HETATM   19  C13 UNL     1      -5.416   1.644  -1.333  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.162  -0.473  -0.440  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.598  -0.175  -1.779  1.00  0.00           C  
HETATM   22  N3  UNL     1       2.667   0.778  -0.102  1.00  0.00           N  
HETATM   23  C16 UNL     1       3.866   0.192  -0.171  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.127   0.743  -0.035  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.293   2.376  -0.659  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.929   2.069   1.069  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.623   2.150   0.500  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.882  -2.127  -0.403  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.649  -3.053  -0.681  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.711  -2.104  -0.263  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.477  -1.456   1.375  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.653  -1.212   3.025  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.783  -1.061   2.198  1.00  0.00           H  
HETATM   34  H10 UNL     1      -7.133  -0.616   0.514  1.00  0.00           H  
HETATM   35  H11 UNL     1      -6.707   0.650   1.768  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.178   2.108  -0.330  1.00  0.00           H  
HETATM   37  H13 UNL     1      -6.414   1.960  -1.612  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.663   2.058  -2.034  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.332   0.912  -1.886  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.780  -0.863  -2.047  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.397  -0.334  -2.524  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.461   1.803   0.053  1.00  0.00           H  
HETATM   43  H19 UNL     1       5.220   1.794   0.141  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8    8
CONECT    8    9   22
CONECT    9   10   10   11
CONECT   11   12   30   31
CONECT   12   13   13   20
CONECT   13   14
CONECT   14   15   15   32
CONECT   15   16   17
CONECT   16   33   34   35
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   36   37   38
CONECT   20   21
CONECT   21   39   40   41
CONECT   22   23   42
CONECT   23   24   24
CONECT   24   43
END

HMDB0001913
     RDKit          3D
Omeprazole
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.6102    1.8100    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835    0.4317    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130   -0.1222   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -1.4702   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179   -1.9834   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -1.1454   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.3202   -0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.1579   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327    0.2076   -0.2280 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.2816    1.3666    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -1.2342    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.9351    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -1.2070    1.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -1.0144    2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -0.5450    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -0.3671    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -0.2826   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936    0.2043   -1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163    1.6438   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -0.4728   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.1752   -1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    0.7776   -0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    0.1919   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    0.7429   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.3762   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285    2.0693    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229    2.1502    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8821   -2.1266   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -3.0532   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -2.1036   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -1.4555    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -1.2122    3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831   -1.0611    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334   -0.6157    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069    0.6502    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    2.1081   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4136    1.9598   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    2.0578   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    0.9122   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.8627   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -0.3336   -2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    1.8029    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    1.7938    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  6  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Prilosec	Kegg
( -)-Omeprazole	HMDB
(-)-Omeprazole	HMDB
(S)-(-)-Omeprazole	HMDB
(S)-Omeprazole	HMDB
2,3,5-Trimethylpyridine/Omeprazole	HMDB
Antra	HMDB
Antra mups	HMDB
Audazol	HMDB
Aulcer	HMDB
Belmazol	HMDB
Ceprandal	HMDB
Danlox	HMDB
Demeprazol	HMDB
Desec	HMDB
Dizprazol	HMDB
Dudencer	HMDB
Elgam	HMDB
Emeproton	HMDB
Epirazole	HMDB
Erbolin	HMDB
Esomeprazole	HMDB
Esomperazole	HMDB
Exter	HMDB
Gasec	HMDB
Gastrimut	HMDB
Gastroloc	HMDB
Gibancer	HMDB
Indurgan	HMDB
Inhibitron	HMDB
Inhipump	HMDB
Lensor	HMDB
Logastric	HMDB
Lomac	HMDB
Losec	HMDB
Mepral	HMDB
Miol	HMDB
Miracid	HMDB
Mopral	HMDB
Morecon	HMDB
Nexiam	HMDB
Nexium	HMDB
Nexium IV	HMDB
Nilsec	HMDB
Nopramin	HMDB
Nuclosina	HMDB
Ocid	HMDB
Olexin	HMDB
Omapren	HMDB
Omebeta 20	HMDB
Omed	HMDB
Omegast	HMDB
OMEP	HMDB
Omepradex	HMDB
Omepral	HMDB
Omeprazol	HMDB
Omeprazole pellets	HMDB
Omeprazolum	HMDB
Omeprazon	HMDB
Omeprol	HMDB
Omesek	HMDB
Omez	HMDB
Omezol	HMDB
Omezolan	HMDB
Omid	HMDB
Omisec	HMDB
Omizac	HMDB
Ompanyt	HMDB
OMZ	HMDB
Ortanol	HMDB
Osiren	HMDB
Ozoken	HMDB
Paprazol	HMDB
Parizac	HMDB
Pepticum	HMDB
Pepticus	HMDB
Peptilcer	HMDB
Prazentol	HMDB
Prazidec	HMDB
Prazolit	HMDB
Prestwick_808	HMDB
Prilosec otc	HMDB
Procelac	HMDB
Proclor	HMDB
Prysma	HMDB
Ramezol	HMDB
Regulacid	HMDB
Result	HMDB
Sanamidol	HMDB
Secrepina	HMDB
Tedec ulceral	HMDB
Ulceral	HMDB
Ulcesep	HMDB
Ulcometion	HMDB
Ulcozol	HMDB
Ulcsep	HMDB
Ulsen	HMDB
Ultop	HMDB
Ulzol	HMDB
Victrix	HMDB
Zefxon	HMDB
Zegerid	HMDB
Zepral	HMDB
Zimor	HMDB
Zoltum	HMDB
Magnesium, omeprazole	MeSH, HMDB
Omeprazole magnesium	MeSH, HMDB
Omeprazole sodium	MeSH, HMDB
Sodium, omeprazole	MeSH, HMDB

Chemical Formula

C₁₇H₁₉N₃O₃S

Average Molecular Weight

345.416

Monoisotopic Molecular Weight

345.114712179

IUPAC Name

6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

Traditional Name

omeprazole

CAS Registry Number

73590-58-6

SMILES

COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C

InChI Identifier

InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

InChI Key

SUBDBMMJDZJVOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Sulfinylbenzimidazoles

Direct Parent

Sulfinylbenzimidazoles

Alternative Parents