SEQ2FUN

BioLiP

PDB CCD ID: YDW
Number of entries in BioLiP: 2
Chemical formula: C22 H17 F3 N4 O2
InChI: InChI=1S/C22H17F3N4O2/c1-26-20(30)16-4-2-3-13(9-16)12-29-8-7-15-10-14(5-6-17(15)21(29)31)18-11-27-28-19(18)22(23,24)25/h2-11H,12H2,1H3,(H,26,30)(H,27,28)
InChIKey: HMRNELLDCQBBTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1cccc(c1)CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F
CACTVS 3.385CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1
Name:~{N}-methyl-3-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide;
GNS-2591
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).