Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

OCH : Summary

Code

OCH

One-letter code

X

Molecule name

QUINOLIN-2(1H)-ONE

Synonyms

2-OXOQUINOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 quinolin-2(1H)-one
OpenEye OEToolkits 1.5.0 1H-quinolin-2-one

Formula

C9 H7 N O

Formal charge

0

Molecular weight

145.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C=Cc1c(cccc1)N2
SMILES CACTVS 3.341 O=C1Nc2ccccc2C=C1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C=CC(=O)N2
Canonical SMILES CACTVS 3.341 O=C1Nc2ccccc2C=C1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C=CC(=O)N2

IUPAC InChI

InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)

IUPAC InChI key

LISFMEBWQUVKPJ-UHFFFAOYSA-N
OCH

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned