BioLiP

PDB

BioLiP

PDB CCD ID:

YQU

Number of entries in BioLiP:

Chemical formula:

C23 H19 Cl N2 O2

InChI:

InChI=1S/C23H19ClN2O2/c1-15-7-8-18(20(24)11-15)17-12-19(23(27)28)22-21(13-17)25-14-26(22)10-9-16-5-3-2-4-6-16/h2-8,11-14H,9-10H2,1H3,(H,27,28)

InChIKey:

PJTHFHWPRCRNHR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1ccc(c2cc3ncn(CCc4ccccc4)c3c(c2)C(=O)O)c(Cl)c1
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3CCc4ccccc4)C(=O)O
CACTVS 3.385	Cc1ccc(c(Cl)c1)c2cc3ncn(CCc4ccccc4)c3c(c2)C(O)=O

Name:

(5M)-5-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)-1H-benzimidazole-7-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).