BioLiP

PDB

BioLiP

PDB CCD ID:

A1H4X

Number of entries in BioLiP:

Chemical formula:

C14 H15 F3 N4

InChI:

InChI=1S/C14H15F3N4/c1-6-19-12-8(14(18)20-6)9(15)10(16)13(11(12)17)21-7-4-2-3-5-7/h7,21H,2-5H2,1H3,(H2,18,19,20)

InChIKey:

HQXRSISDOUCDLI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc(N)c2c(F)c(F)c(NC3CCCC3)c(F)c2n1
OpenEye OEToolkits 2.0.7	Cc1nc2c(c(c(c(c2F)NC3CCCC3)F)F)c(n1)N

Name:

~{N}7-cyclopentyl-5,6,8-tris(fluoranyl)-2-methyl-quinazoline-4,7-diamine

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).