BioLiP

PDB

BioLiP

PDB CCD ID:

YNW

Number of entries in BioLiP:

Chemical formula:

C22 H18 Cl N3 O2

InChI:

InChI=1S/C22H18ClN3O2/c1-13-7-8-16(18(23)9-13)15-10-17(21(27)28)20-19(11-15)25-22(26-20)24-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,27,28)(H2,24,25,26)

InChIKey:

MAEATACLGJZGNP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)NCc4ccccc4)C(=O)O
CACTVS 3.385	Cc1ccc(c(Cl)c1)c2cc3[nH]c(NCc4ccccc4)nc3c(c2)C(O)=O
ACDLabs 12.01	O=C(O)c1cc(cc2[NH]c(nc12)NCc1ccccc1)c1ccc(C)cc1Cl

Name:

(6M)-2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-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).