SEQ2FUN

BioLiP

PDB CCD ID: A1BE6
Number of entries in BioLiP: 2
Chemical formula: C9 H12 N4 O
InChI: InChI=1S/C9H12N4O/c1-5(2)7-4-8(14)13-9(11-7)10-6(3)12-13/h4-5H,1-3H3,(H,10,11,12)
InChIKey: ZRLXWRPBRRVUPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52
CACTVS 3.385		CC(C)C1=CC(=O)n2nc(C)nc2N1
OpenEye OEToolkits 3.1.0.0Cc1nc2n(n1)C(=O)C=C(N2)C(C)C
Name:(8R)-2-methyl-5-(propan-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-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).