Chemical Components in the PDB

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723 : Summary

Code

723

One-letter code

X

Molecule name

(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethanoic acid

Formula

C17 H12 Cl N O3

Formal charge

0

Molecular weight

313.735 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 OC(=O)CC1=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C2=C(C(=O)Nc3c2cc(cc3)Cl)CC(=O)O
Canonical SMILES CACTVS 3.352 OC(=O)CC1=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C2=C(C(=O)Nc3c2cc(cc3)Cl)CC(=O)O

IUPAC InChI

InChI=1S/C17H12ClNO3/c18-11-6-7-14-12(8-11)16(10-4-2-1-3-5-10)13(9-15(20)21)17(22)19-14/h1-8H,9H2,(H,19,22)(H,20,21)

IUPAC InChI key

SHDUUQWYFNJIAG-UHFFFAOYSA-N
723

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned