BioLiP

PDB

BioLiP

PDB CCD ID:

IFC

Number of entries in BioLiP:

Chemical formula:

C23 H18 F3 N5 O3

InChI:

InChI=1S/C23H18F3N5O3/c1-13-3-4-17(10-19(13)30-22(33)20-5-6-28-34-20)29-21(32)15-7-16(23(24,25)26)9-18(8-15)31-11-14(2)27-12-31/h3-12H,1-2H3,(H,29,32)(H,30,33)

InChIKey:

IYUFHBXMTTXZBE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc(C)c(NC(=O)c4oncc4)c3
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1NC(=O)c2ccno2)NC(=O)c3cc(cc(c3)n4cc(nc4)C)C(F)(F)F
ACDLabs 10.04	O=C(Nc3cc(NC(=O)c2cc(n1cc(nc1)C)cc(c2)C(F)(F)F)ccc3C)c4oncc4

Name:

N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-carboxamide;
N-(2-methyl-5-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzamido)phenyl)isoxazole-5-carboxamide

ZINC:

ZINC000020149011

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).