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BioLiP

PDB CCD ID: 8BU
Number of entries in BioLiP: 2
Chemical formula: C11 H17 F N5 O12 P3
InChI: InChI=1S/C11H17FN5O12P3/c12-11(31(22,23)29-32(24,25)26)30(20,21)27-1-4-6(18)7(19)10(28-4)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10-11,18-19H,1H2,(H,20,21)(H,22,23)(H2,13,14,15)(H2,24,25,26)/t4-,6-,7-,10-,11+/m1/s1
InChIKey: XKSDFFGXFUDVBD-MYGYUQIRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([C@H](F)P(=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)[CH](F)[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)[C@H](F)[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(C(F)P(=O)(O)OP(=O)(O)O)O)O)O)N
Name:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[(S)-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
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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