Chemical Components in the PDB

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926 : Summary

Code

926

One-letter code

X

Molecule name

6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1H)-one
OpenEye OEToolkits 1.7.6 6-[3-(1-methylimidazol-2-yl)sulfanylphenyl]-1H-pyridin-2-one

Formula

C15 H13 N3 O S

Formal charge

0

Molecular weight

283.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=CC=C(N1)c3cc(Sc2nccn2C)ccc3
SMILES CACTVS 3.385 Cn1ccnc1Sc2cccc(c2)C3=CC=CC(=O)N3
SMILES OpenEye OEToolkits 1.7.6 Cn1ccnc1Sc2cccc(c2)C3=CC=CC(=O)N3
Canonical SMILES CACTVS 3.385 Cn1ccnc1Sc2cccc(c2)C3=CC=CC(=O)N3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cn1ccnc1Sc2cccc(c2)C3=CC=CC(=O)N3

IUPAC InChI

InChI=1S/C15H13N3OS/c1-18-9-8-16-15(18)20-12-5-2-4-11(10-12)13-6-3-7-14(19)17-13/h2-10H,1H3,(H,17,19)

IUPAC InChI key

YYWBGPHQPMDZEM-UHFFFAOYSA-N
926

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-03

Last modified at

2013-07-19

Status

Released

Obsoleted

Not Assigned