SEQ2FUN

BioLiP

PDB CCD ID: W97
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N4 O
InChI: InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)
InChIKey: RSQGZEAXODVTOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CC)n1c2c(ncc(n2)C#C)nc1O
CACTVS 3.385CCC(CC)n1c(O)nc2ncc(nc12)C#C
ACDLabs 12.01C#Cc1cnc2c(n1)n(c(n2)O)C(CC)CC
Name:6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol
ChEMBL: CHEMBL3039529
DrugBank: DB12209
ZINC: ZINC000095627912
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).