SEQ2FUN

BioLiP

PDB CCD ID: A1IVH
Number of entries in BioLiP: 4
Chemical formula: C19 H26 Cl N5 O6 P2
InChI: InChI=1S/C19H26ClN5O6P2/c1-24(12-15-8-4-2-5-9-15)17-16-18(23-19(20)22-17)25(13-21-16)10-6-3-7-11-31-33(29,30)14-32(26,27)28/h2,4-5,8-9,13H,3,6-7,10-12,14H2,1H3,(H,29,30)(H2,26,27,28)
InChIKey: OLMZSRUZLJBCCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(Cc1ccccc1)c2nc(Cl)nc3n(CCCCCO[P](O)(=O)C[P](O)(O)=O)cnc23
OpenEye OEToolkits 2.0.7CN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)CCCCCOP(=O)(CP(=O)(O)O)O
Name:[5-[2-chloranyl-6-[methyl-(phenylmethyl)amino]purin-9-yl]pentoxy-oxidanyl-phosphoryl]methylphosphonic acid
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).