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BioLiP

PDB CCD ID: IXK
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N10 O8 P
InChI: InChI=1S/C20H17N10O8P/c21-17-15-19(25-5-23-17)29(7-27-15)13-1-9(32)12(37-13)4-35-39(33,34)38-10-2-14(36-11(10)3-31)30-8-28-16-18(22)24-6-26-20(16)30/h1-2,5-8,31-32H,3-4H2,(H,33,34)(H2,21,23,25)(H2,22,24,26)
InChIKey: XKEWDTWLEZMIAN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)c3oc(CO[P](O)(=O)Oc4cc(oc4CO)n5cnc6c(N)ncnc56)c(O)c3
OpenEye OEToolkits 2.0.7c1c(c(oc1n2cnc3c2ncnc3N)COP(=O)(O)Oc4cc(oc4CO)n5cnc6c5ncnc6N)O
Name:[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)furan-3-yl] [5-(6-aminopurin-9-yl)-3-oxidanyl-furan-2-yl]methyl hydrogen phosphate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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