Chemical Components in the PDB

pdbe.org/chem
spacer

0LA : Summary

Code

0LA

One-letter code

X

Molecule name

(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid

Synonyms

(S)-carprofen

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-(6-chloranyl-9H-carbazol-2-yl)propanoic acid

Formula

C15 H12 Cl N O2

Formal charge

0

Molecular weight

273.714 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(c3ccc2c1cc(Cl)ccc1nc2c3)C
SMILES CACTVS 3.385 C[CH](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1
SMILES OpenEye OEToolkits 1.7.6 CC(c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O

IUPAC InChI

InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1

IUPAC InChI key

PUXBGTOOZJQSKH-QMMMGPOBSA-N
0LA

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-13

Last modified at

2013-09-06

Status

Released

Obsoleted

Not Assigned