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BioLiP

PDB CCD ID: B9X
Number of entries in BioLiP: 1
Chemical formula: C17 H26 N5 O9 P
InChI: InChI=1S/C17H26N5O9P/c1-2-27-5-6-28-4-3-14(23)31-11-7-13(30-12(11)8-29-32(24,25)26)22-10-21-15-16(18)19-9-20-17(15)22/h9-13H,2-8H2,1H3,(H2,18,19,20)(H2,24,25,26)/t11-,12+,13+/m0/s1
InChIKey: YOZZSXDAZQISJN-YNEHKIRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOCCOCCC(=O)OC1CC(OC1COP(=O)(O)O)n2cnc3c2ncnc3N
OpenEye OEToolkits 2.0.6CCOCCOCCC(=O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3c2ncnc3N
CACTVS 3.385CCOCCOCCC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
CACTVS 3.385CCOCCOCCC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
Name:[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate
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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