BioLiP

PDB

BioLiP

PDB CCD ID:

WI0

Number of entries in BioLiP:

Chemical formula:

C20 H21 F3 N4 O4

InChI:

InChI=1S/C20H21F3N4O4/c1-5-31-9-8-27-18(30)14-10(2)12(6-7-13(14)24-19(27)20(21,22)23)16(28)15-11(3)25-26(4)17(15)29/h6-7,29H,5,8-9H2,1-4H3

InChIKey:

YTKGFNXRPGYQGU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOCCN1C(=O)c2c(C)c(ccc2N=C1C(F)(F)F)C(=O)c3c(C)nn(C)c3O
OpenEye OEToolkits 2.0.7	CCOCCN1C(=O)c2c(c(ccc2N=C1C(F)(F)F)C(=O)c3c(nn(c3O)C)C)C

Name:

6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-(2-ethoxyethyl)-5-methyl-2-(trifluoromethyl)quinazolin-4-one

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).