BioLiP

PDB

BioLiP

PDB CCD ID:

IVJ

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl N6 O2

InChI:

InChI=1S/C19H15ClN6O2/c1-26-16(13(9-22-26)17(21)27)19(28)23-12-5-6-14-15(8-12)25-18(24-14)10-3-2-4-11(20)7-10/h2-9H,1H3,(H2,21,27)(H,23,28)(H,24,25)

InChIKey:

KJAPBOGTURWSJN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(C(N)=O)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cccc(Cl)c4
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N)C(=O)Nc2ccc3c(c2)nc([nH]3)c4cccc(c4)Cl
ACDLabs 12.01	O=C(N)c1cnn(C)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1cccc(Cl)c1

Name:

N~5~-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-4,5-dicarboxamide

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).