SEQ2FUN

BioLiP

PDB CCD ID: 9RM
Number of entries in BioLiP: 1
Chemical formula: C11 H9 F3 N4 O
InChI: InChI=1S/C11H9F3N4O/c1-6-9(16-10(19)18-17-6)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H2,15,16,18,19)
InChIKey: DDMOHNSTFUBVJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2N=NC(=C(Nc1cc(ccc1)C(F)(F)F)N2)C
CACTVS 3.385
OpenEye OEToolkits 1.7.6
CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F
Name:6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-3(4H)-one
ZINC: ZINC000000114382

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).