BioLiP

PDB

BioLiP

PDB CCD ID:

47E

Number of entries in BioLiP:

Chemical formula:

C8 H7 Cl O3

InChI:

InChI=1S/C8H7ClO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1

InChIKey:

SAMVPMGKGGLIPF-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH](C(O)=O)c1cccc(Cl)c1
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)Cl)[C@H](C(=O)O)O
ACDLabs 12.01	Clc1cc(ccc1)C(O)C(=O)O
CACTVS 3.385	O[C@@H](C(O)=O)c1cccc(Cl)c1
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)Cl)C(C(=O)O)O

Name:

(2R)-(3-chlorophenyl)(hydroxy)ethanoic acid

ZINC:

ZINC000000135782

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).