BioLiP

PDB

BioLiP

PDB CCD ID:

S3Q

Number of entries in BioLiP:

Chemical formula:

C20 H20 F3 N3 O2

InChI:

InChI=1S/C20H20F3N3O2/c1-11(13-6-5-7-14(8-13)20(21,22)23)24-19-15-9-17(27-3)18(28-4)10-16(15)25-12(2)26-19/h5-11H,1-4H3,(H,24,25,26)/t11-/m1/s1

InChIKey:

UWEJNKMEGIGAGY-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2cc(c(cc2c(n1)NC(C)c3cccc(c3)C(F)(F)F)OC)OC
CACTVS 3.385	COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)C(F)(F)F)c2cc1OC
CACTVS 3.385	COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)C(F)(F)F)c2cc1OC
OpenEye OEToolkits 2.0.7	Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)C(F)(F)F)OC)OC

Name:

6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

ChEMBL:

CHEMBL5084571

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).