BioLiP

PDB

BioLiP

PDB CCD ID:

A06

Number of entries in BioLiP:

Chemical formula:

C17 H14 Cl2 N2 O2

InChI:

InChI=1S/C17H14Cl2N2O2/c18-12-3-1-10(2-4-12)11(8-17(22)23)7-16-20-14-6-5-13(19)9-15(14)21-16/h1-6,9,11H,7-8H2,(H,20,21)(H,22,23)

InChIKey:

MOXSMEYUODNXTB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@H](Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl
CACTVS 3.385	OC(=O)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3

Name:

(3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid

ChEMBL:

CHEMBL1829819

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).