BioLiP

PDB

BioLiP

PDB CCD ID:

3HQ

Number of entries in BioLiP:

Chemical formula:

C24 H22 N6 O2

InChI:

InChI=1S/C24H22N6O2/c1-16-6-8-19(9-7-16)28-24(32)29-21-14-26-30(15-21)22-5-3-4-18(13-22)23(31)27-20-10-11-25-17(2)12-20/h3-15H,1-2H3,(H,25,27,31)(H2,28,29,32)

InChIKey:

BMQOTQLVHNKQRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4ccnc(C)c4)cc1
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4ccnc(c4)C
ACDLabs 12.01	O=C(Nc1ccnc(c1)C)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccc(cc4)C

Name:

3-(4-{[(4-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide

ZINC:

ZINC000215992568

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).