BioLiP

PDB

BioLiP

PDB CCD ID:

L7H

Number of entries in BioLiP:

Chemical formula:

C23 H25 F3 N4 O3

InChI:

InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1

InChIKey:

XVFDNRYZXDHTHT-PXAZEXFGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2cc(c(cc2c(n1)NC(C)c3cc(cc(c3)N)C(F)(F)F)OC4CCOC4)OC
CACTVS 3.385	COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1O[C@H]4CCOC4
CACTVS 3.385	COc1cc2nc(C)nc(N[CH](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1O[CH]4CCOC4
OpenEye OEToolkits 2.0.7	Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cc(cc(c3)N)C(F)(F)F)O[C@H]4CCOC4)OC

Name:

~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3~{S})-oxolan-3-yl]oxy-quinazolin-4-amine

ChEMBL:

CHEMBL4519023

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).