SEQ2FUN

BioLiP

PDB CCD ID: Q44
Number of entries in BioLiP: 0
Chemical formula: C7 H7 N5 O2
InChI: InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)
InChIKey: MXSMRDDXWJSGMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NC1=NC(=O)c2nc[nH]c2N1
ACDLabs 12.01C1(N=C(NC(C)=O)Nc2c1ncn2)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1=NC(=O)c2c([nH]cn2)N1
Name:N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide
ChEMBL: CHEMBL1224659
ZINC: ZINC000000058129
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).