BioLiP

PDB

BioLiP

PDB CCD ID:

VCQ

Number of entries in BioLiP:

Chemical formula:

C13 H16 O3

InChI:

InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t13-/m1/s1

InChIKey:

WFLUEQCOAQCQLP-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C](O)(C1CCCC1)c2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(C2CCCC2)(C(=O)O)O
CACTVS 3.385	OC(=O)[C@](O)(C1CCCC1)c2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@@](C2CCCC2)(C(=O)O)O

Name:

(2~{S})-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoic acid

ZINC:

ZINC000000548784

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).