BioLiP

PDB

BioLiP

PDB CCD ID:

YEA

Number of entries in BioLiP:

Chemical formula:

C22 H16 F4 N4 O2

InChI:

InChI=1S/C22H16F4N4O2/c1-27-20(31)15-6-12(7-16(23)9-15)11-30-5-4-14-8-13(2-3-17(14)21(30)32)18-10-28-29-19(18)22(24,25)26/h2-10H,11H2,1H3,(H,27,31)(H,28,29)

InChIKey:

OCMZUTUUYBFIFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)c1cc(cc(c1)F)CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F
CACTVS 3.385	CNC(=O)c1cc(F)cc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1

Name:

3-fluoranyl-~{N}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide

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).