SEQ2FUN

BioLiP

PDB CCD ID: GF9
Number of entries in BioLiP: 2
Chemical formula: C15 H16 Cl N5 O
InChI: InChI=1S/C15H16ClN5O/c1-2-3-12-8-14(22)21-15(18-12)19-13(20-21)9-17-11-6-4-10(16)5-7-11/h4-7,17H,2-3,8-9H2,1H3
InChIKey: FNVJMLMLKHWCHJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC1=Nc2nc(nn2C(=O)C1)CNc3ccc(cc3)Cl
CACTVS 3.385CCCC1=Nc2nc(CNc3ccc(Cl)cc3)nn2C(=O)C1
Name:2-[[(4-chlorophenyl)amino]methyl]-5-propyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-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).