BioLiP

PDB

BioLiP

PDB CCD ID:

C52

Number of entries in BioLiP:

Chemical formula:

C21 H15 F3 N4 O

InChI:

InChI=1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)

InChIKey:

HXUZQEYFKAZBPX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4c(c3)cnc(n4)N
CACTVS 3.341	CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4nc(N)ncc4c3
ACDLabs 10.04	FC(F)(F)c1cc(ccc1)N2C=CC(=C(C2=O)c4cc3cnc(nc3cc4)N)C

Name:

3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one

ChEMBL:

CHEMBL504805

DrugBank:

DB07528

ZINC:

ZINC000016052721

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).