BioLiP

PDB

BioLiP

PDB CCD ID:

K3F

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl N5 O

InChI:

InChI=1S/C18H14ClN5O/c1-24-16(13(19)10-20-24)18(25)21-12-7-8-14-15(9-12)23-17(22-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,25)(H,22,23)

InChIKey:

JRYUEVSLSDUBAD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4
ACDLabs 12.01	O=C(Nc1ccc2[NH]c(nc2c1)c1ccccc1)c1c(Cl)cnn1C

Name:

4-chloro-1-methyl-N-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-5-carboxamide

ChEMBL:

CHEMBL1779658

ZINC:

ZINC000006444718

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).