BioLiP

PDB

BioLiP

PDB CCD ID:

WJ1

Number of entries in BioLiP:

Chemical formula:

C9 H9 Cl O2

InChI:

InChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m0/s1

InChIKey:

LIDRHDRWTSPELB-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CC(C(=O)O)Cl
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C[C@@H](C(=O)O)Cl
CACTVS 3.370	OC(=O)[CH](Cl)Cc1ccccc1
CACTVS 3.370	OC(=O)[C@@H](Cl)Cc1ccccc1

Name:

(S)-2-chloro-3-phenylpropanoic acid

ZINC:

ZINC000001594385

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).