Chemical Components in the PDB

pdbe.org/chem
spacer

1C6 : Summary

Code

1C6

One-letter code

X

Molecule name

6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole

Synonyms

omeprazole, prilosec

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole
OpenEye OEToolkits 1.7.6 6-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfanyl]-1H-benzimidazole

Formula

C17 H19 N3 O2 S

Formal charge

0

Molecular weight

329.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1ccc(OC)cc1nc2SCc3ncc(c(OC)c3C)C
SMILES CACTVS 3.370 COc1ccc2nc([nH]c2c1)SCc3ncc(C)c(OC)c3C
SMILES OpenEye OEToolkits 1.7.6 Cc1cnc(c(c1OC)C)CSc2[nH]c3cc(ccc3n2)OC
Canonical SMILES CACTVS 3.370 COc1ccc2nc([nH]c2c1)SCc3ncc(C)c(OC)c3C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cnc(c(c1OC)C)CSc2[nH]c3cc(ccc3n2)OC

IUPAC InChI

InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

IUPAC InChI key

XURCIPRUUASYLR-UHFFFAOYSA-N
1C6

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-29

Last modified at

2013-07-05

Status

Released

Obsoleted

Not Assigned