SEQ2FUN

BioLiP

PDB CCD ID: JP6
Number of entries in BioLiP: 1
Chemical formula: C15 H16 Cl N5 O
InChI: InChI=1S/C15H16ClN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,17,20)
InChIKey: ANNQZQCITGVRKA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC1=Nc2nc(NCc3ccc(Cl)cc3)nn2C(=O)C1
OpenEye OEToolkits 2.0.7CCCC1=Nc2nc(nn2C(=O)C1)NCc3ccc(cc3)Cl
Name:2-[(4-chlorophenyl)methylamino]-5-propyl-6~{H}-[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).