BioLiP

PDB

BioLiP

PDB CCD ID:

FX2

Number of entries in BioLiP:

Chemical formula:

C22 H18 F3 N3 O3

InChI:

InChI=1S/C22H18F3N3O3/c1-13-20(27-19-9-17(30-2)7-8-18(19)21(13)29)15-10-26-28(12-15)11-14-3-5-16(6-4-14)31-22(23,24)25/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1

InChIKey:

MHUJCWZTTGWJRK-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2C(=O)[C@@H](C)C(=Nc2c1)c3cnn(Cc4ccc(OC(F)(F)F)cc4)c3
OpenEye OEToolkits 2.0.6	CC1C(=O)c2ccc(cc2N=C1c3cnn(c3)Cc4ccc(cc4)OC(F)(F)F)OC
CACTVS 3.385	COc1ccc2C(=O)[CH](C)C(=Nc2c1)c3cnn(Cc4ccc(OC(F)(F)F)cc4)c3

Name:

7-methoxy-3-methyl-2-[1-[[4-(trifluoromethyloxy)phenyl]methyl]pyrazol-4-yl]-3~{H}-quinolin-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).