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BioLiP Library

PDB CCD ID: 914
Number of entries in BioLiP: 1
Chemical formula: C10 H13 F N5 O11 P3
InChI: InChI=1S/C10H13FN5O11P3/c11-5-1-6(24-4-28(17,18)26-30(22,23)27-29(19,20)21)25-10(5)16-3-15-7-8(12)13-2-14-9(7)16/h1-3,6,10H,4H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/t6-,10+/m0/s1
InChIKey: VWRYHMYAWKXIKG-QUBYGPBYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3C(=C[C@H](O3)OC[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)F)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(=CC(O3)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)F)N
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C3F
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C3F
Name:[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid;
[(5-(6-amino-purin-9-yl)-4-fluoro-2,5-dihydro-furan-2-yloxymethyl)phosphonate-diphosphate]
ChEMBL: CHEMBL1098407
ZINC: ZINC000034820806
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)(download the PDF file).
  • 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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