BioLiP

PDB

BioLiP

PDB CCD ID:

G6H

Number of entries in BioLiP:

Chemical formula:

C32 H28 F3 N7 O4

InChI:

InChI=1S/C32H28F3N7O4/c1-18-10-11-21(39-30(43)19-7-5-8-20(13-19)32(33,34)35)14-24(18)41-28-23(9-6-12-36-28)29-37-17-38-31(42-29)40-22-15-25(44-2)27(46-4)26(16-22)45-3/h5-17H,1-4H3,(H,36,41)(H,39,43)(H,37,38,40,42)

InChIKey:

SNOVXGXKOHJZJH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc5ncccc5c3ncnc(n3)Nc4cc(OC)c(OC)c(OC)c4
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4cc(c(c(c4)OC)OC)OC)NC(=O)c5cccc(c5)C(F)(F)F
CACTVS 3.341	COc1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC

Name:

N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide

ZINC:

ZINC000039260228

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).