BioLiP

PDB

BioLiP

PDB CCD ID:

JQC

Number of entries in BioLiP:

Chemical formula:

C20 H18 Cl N5 O

InChI:

InChI=1S/C20H18ClN5O/c1-11-6-12(2)8-13(7-11)19-24-16-5-4-14(9-17(16)25-19)23-20(27)18-15(21)10-22-26(18)3/h4-10H,1-3H3,(H,23,27)(H,24,25)

InChIKey:

RNLFENJAPRXOBL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cc(C)cc(C)c4
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)c2[nH]c3ccc(cc3n2)NC(=O)c4c(cnn4C)Cl)C
ACDLabs 12.01	O=C(Nc1ccc2[NH]c(nc2c1)c1cc(C)cc(C)c1)c1c(Cl)cnn1C

Name:

4-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-5-carboxamide

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).