SEQ2FUN

BioLiP

PDB CCD ID: Y29
Number of entries in BioLiP: 1
Chemical formula: C13 H12 Cl N5 O
InChI: InChI=1S/C13H12ClN5O/c1-18-10-7-15-12(17-11(10)19(2)13(18)20)16-9-5-3-8(14)4-6-9/h3-7H,1-2H3,(H,15,16,17)
InChIKey: YVZNBVGHWAPOQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2cnc(nc2N(C1=O)C)Nc3ccc(cc3)Cl
CACTVS 3.385CN1C(=O)N(C)c2nc(Nc3ccc(Cl)cc3)ncc12
ACDLabs 12.01Clc1ccc(cc1)Nc1ncc2c(n1)N(C)C(=O)N2C
Name:2-(4-chloroanilino)-7,9-dimethyl-7,9-dihydro-8H-purin-8-one
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).