SEQ2FUN

BioLiP

PDB CCD ID: H33
Number of entries in BioLiP: 1
Chemical formula: C7 H7 Cl N4 O2
InChI: InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey: RYIGNEOBDRVTHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2c([nH]c(n2)Cl)C(=O)N(C1=O)C
ACDLabs 10.04O=C2N(c1nc(Cl)nc1C(=O)N2C)C
CACTVS 3.341CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=O
Name:8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
ChEMBL: CHEMBL88611
DrugBank: DB14132
ZINC: ZINC000100018165
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).