BioLiP

PDB

BioLiP

PDB CCD ID:

7PU

Number of entries in BioLiP:

Chemical formula:

C21 H19 F2 N5 O

InChI:

InChI=1S/C21H19F2N5O/c22-20(23)14-3-1-4-15(9-14)26-18-11-19(25-12-24-18)27-16-5-2-6-17(10-16)28-21(29)13-7-8-13/h1-6,9-13,20H,7-8H2,(H,28,29)(H2,24,25,26,27)

InChIKey:

JQXVFDHRPZGRPG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Nc2cc(ncn2)Nc3cccc(c3)NC(=O)C4CC4)C(F)F
CACTVS 3.385	FC(F)c1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1

Name:

N-[3-[[6-[[3-[bis(fluoranyl)methyl]phenyl]amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

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).