BioLiP

PDB

BioLiP

PDB CCD ID:

WFK

Number of entries in BioLiP:

Chemical formula:

C13 H13 Cl O4

InChI:

InChI=1S/C13H13ClO4/c14-9-3-1-7(2-4-9)12(16)10-5-8(13(17)18)6-11(10)15/h1-4,8,10-11,15H,5-6H2,(H,17,18)/t8-,10-,11+/m1/s1

InChIKey:

IUNWWIQWYGHVGX-IEBDPFPHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@H]1C[C@@H](C[C@H]1C(=O)c2ccc(Cl)cc2)C(O)=O
ACDLabs 12.01	O=C(C1CC(CC1O)C(=O)O)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)[C@@H]2C[C@H](C[C@@H]2O)C(=O)O)Cl
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)C2CC(CC2O)C(=O)O)Cl
CACTVS 3.385	O[CH]1C[CH](C[CH]1C(=O)c2ccc(Cl)cc2)C(O)=O

Name:

(1R,3R,4S)-3-(4-chlorobenzoyl)-4-hydroxycyclopentane-1-carboxylic acid

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).