SEQ2FUN

BioLiP

PDB CCD ID: IU2
Number of entries in BioLiP: 2
Chemical formula: C12 H10 Cl N5
InChI: InChI=1S/C12H10ClN5/c1-14-10-9-11(17-12(13)16-10)18(7-15-9)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,16,17)
InChIKey: YNMRSDJKIQHBFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)c3ccccc3
CACTVS 3.385CNc1nc(Cl)nc2n(cnc12)c3ccccc3
Name:2-chloranyl-~{N}-methyl-9-phenyl-purin-6-amine
ChEMBL: CHEMBL1869749
ZINC: ZINC000001562367

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).