SEQ2FUN

BioLiP

PDB CCD ID: 8G3
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N7 O
InChI: InChI=1S/C14H13N7O/c1-9-7-12-16-10(8-13(22)21(12)18-9)3-4-11-17-14-15-5-2-6-20(14)19-11/h2,5-8,22H,3-4H2,1H3
InChIKey: MHSIAXSVRRVYRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2nc(cc(n2n1)O)CCc3nc4ncccn4n3
CACTVS 3.385Cc1cc2nc(CCc3nn4cccnc4n3)cc(O)n2n1
Name:2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol
ChEMBL: CHEMBL5273736
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).