Chemical Components in the PDB

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0TU : Summary

Code

0TU

One-letter code

X

Molecule name

6-chloroquinolin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloroquinolin-2(1H)-one
OpenEye OEToolkits 1.7.6 6-chloranyl-1H-quinolin-2-one

Formula

C9 H6 Cl N O

Formal charge

0

Molecular weight

179.603 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc1c(C=CC(=O)N1)c2
SMILES CACTVS 3.385 Clc1ccc2NC(=O)C=Cc2c1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)C=CC(=O)N2
Canonical SMILES CACTVS 3.385 Clc1ccc2NC(=O)C=Cc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)C=CC(=O)N2

IUPAC InChI

InChI=1S/C9H6ClNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)

IUPAC InChI key

OJEBWFGRUPIVSD-UHFFFAOYSA-N
0TU

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-25

Last modified at

2015-02-06

Status

Released

Obsoleted

Not Assigned