BioLiP

PDB

BioLiP

PDB CCD ID:

J6H

Number of entries in BioLiP:

Chemical formula:

C14 H12 Cl N O3

InChI:

InChI=1S/C14H12ClNO3/c15-11-3-1-9(2-4-11)12(8-14(18)19)10-5-6-16-13(17)7-10/h1-7,12H,8H2,(H,16,17)(H,18,19)/t12-/m0/s1

InChIKey:

RZFNRBHPNHJUJR-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(CC(=O)O)C2=CC(=O)NC=C2)Cl
CACTVS 3.385	OC(=O)C[CH](c1ccc(Cl)cc1)C2=CC(=O)NC=C2
CACTVS 3.385	OC(=O)C[C@@H](c1ccc(Cl)cc1)C2=CC(=O)NC=C2
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@H](CC(=O)O)C2=CC(=O)NC=C2)Cl

Name:

(3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic 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).