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BioLiP

PDB CCD ID: A1IDW
Number of entries in BioLiP: 1
Chemical formula: C17 H18 F N2 O15 P3
InChI: InChI=1S/C17H18FN2O15P3/c18-9-1-2-12-8(3-9)4-13(32-12)10-6-20(17(23)19-16(10)22)15-5-11(21)14(33-15)7-31-37(27,28)35-38(29,30)34-36(24,25)26/h1-4,6,11,14-15,21H,5,7H2,(H,27,28)(H,29,30)(H,19,22,23)(H2,24,25,26)/t11-,14+,15+/m0/s1
InChIKey: FDEDRBGTLJLOLS-NILFDRSVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)cc(o2)C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.385O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3oc4ccc(F)cc4c3
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)cc(o2)C3=CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.385O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3oc4ccc(F)cc4c3
Name:[[(2~{R},3~{S},5~{R})-5-[5-(5-fluoranyl-1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono 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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