SEQ2FUN

BioLiP

PDB CCD ID: 5OU
Number of entries in BioLiP: 1
Chemical formula: C14 H13 Cl N4 O2
InChI: InChI=1S/C14H13ClN4O2/c1-2-18-8-16-12-11(18)13(20)17-14(21)19(12)7-9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,20,21)
InChIKey: ZUHFEYWVQFKDLX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl
CACTVS 3.385CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12
Name:3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
ChEMBL: CHEMBL3775058
ZINC: ZINC000263621364
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).