BioLiP

PDB

BioLiP

PDB CCD ID:

G92

Number of entries in BioLiP:

Chemical formula:

C23 H22 F3 N3 O4

InChI:

InChI=1S/C23H22F3N3O4/c1-31-19-11-17-18(12-20(19)32-2)27-13-28-21(17)14-7-9-29(10-8-14)22(30)15-3-5-16(6-4-15)33-23(24,25)26/h3-6,11-14H,7-10H2,1-2H3

InChIKey:

SRRBAUZQZOASOY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1OC)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4)OC(F)(F)F
CACTVS 3.385	COc1cc2ncnc(C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4)c2cc1OC

Name:

[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone

ChEMBL:

CHEMBL4535758

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).