BioLiP

PDB

BioLiP

PDB CCD ID:

IHZ

Number of entries in BioLiP:

Chemical formula:

C21 H17 F3 N4 O2

InChI:

InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)

InChIKey:

SAAYRHKJHDIDPH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c1cccc(c1)NC(=O)c2cc(c(cc2)C)Nc3cc(cnc3)C(=O)N
CACTVS 3.341	Cc1ccc(cc1Nc2cncc(c2)C(N)=O)C(=O)Nc3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1Nc2cc(cnc2)C(=O)N)C(=O)Nc3cccc(c3)C(F)(F)F

Name:

5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide

ChEMBL:

CHEMBL552425

DrugBank:

DB07970

ZINC:

ZINC000020148987

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).