BioLiP

PDB

BioLiP

PDB CCD ID:

0C3

Number of entries in BioLiP:

Chemical formula:

C18 H13 F3 N4 O2

InChI:

InChI=1S/C18H13F3N4O2/c19-18(20,21)13-3-1-2-4-14(13)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)

InChIKey:

QFNWNXOHCUAEBM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
ACDLabs 12.01	FC(F)(F)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
CACTVS 3.370	OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1

Name:

4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid

ChEMBL:

CHEMBL2170434

ZINC:

ZINC000087723782

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).