Chemical Components in the PDB

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MVN : Summary

Code

MVN

One-letter code

X

Molecule name

6-chloro-4-methyl-1H-quinolin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-4-methylquinolin-2(1H)-one
OpenEye OEToolkits 1.7.6 6-chloranyl-4-methyl-1H-quinolin-2-one

Formula

C10 H8 Cl N O

Formal charge

0

Molecular weight

193.63 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc1c(C(=CC(=O)N1)C)c2
SMILES CACTVS 3.385 CC1=CC(=O)Nc2ccc(Cl)cc12
SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)Nc2c1cc(cc2)Cl
Canonical SMILES CACTVS 3.385 CC1=CC(=O)Nc2ccc(Cl)cc12
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)Nc2c1cc(cc2)Cl

IUPAC InChI

InChI=1S/C10H8ClNO/c1-6-4-10(13)12-9-3-2-7(11)5-8(6)9/h2-5H,1H3,(H,12,13)

IUPAC InChI key

VQMIYHVFVPSLGB-UHFFFAOYSA-N
MVN

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-26

Last modified at

2015-02-06

Status

Released

Obsoleted

Not Assigned