BioLiP

PDB

BioLiP

PDB CCD ID:

WUQ

Number of entries in BioLiP:

Chemical formula:

C20 H19 F3 N4 O

InChI:

InChI=1S/C20H19F3N4O/c1-12-8-19(9-12,18-26-25-11-27(18)2)14-5-3-4-13(6-14)16-7-15(20(21,22)23)10-24-17(16)28/h3-7,10-12H,8-9H2,1-2H3,(H,24,28)/t12-,19+

InChIKey:

NNRHRDJYTZZMMS-HHCCDPJTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CC(C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)F)c4nncn4C
CACTVS 3.385	C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)F)c4nncn4C
CACTVS 3.385	C[C@H]1C[C@@](C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)F)c4nncn4C

Name:

3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-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).