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BioLiP

PDB CCD ID: TFF
Number of entries in BioLiP: 1
Chemical formula: C12 H17 F4 N2 O12 P3
InChI: InChI=1S/C12H17F4N2O12P3/c1-5-3-18(10(21)17-9(5)20)8-2-6(19)7(30-8)4-29-33(27,28)12(15,16)31(22,23)11(13,14)32(24,25)26/h3,6-8,19H,2,4H2,1H3,(H,22,23)(H,27,28)(H,17,20,21)(H2,24,25,26)/t6-,7+,8+/m0/s1
InChIKey: HHJYLFURQLSDJT-XLPZGREQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)C(F)(F)[P](O)(=O)C(F)(F)[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(C(F)(F)P(=O)(C(F)(F)P(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(C(F)(F)[P@@](=O)(C(F)(F)P(=O)(O)O)O)O)O
CACTVS 3.352CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C(F)(F)[P](O)(=O)C(F)(F)[P](O)(O)=O)O2)C(=O)NC1=O
Name:5'-O-[(R)-{[(R)-[difluoro(phosphono)methyl](hydroxy)phosphoryl](difluoro)methyl}(hydroxy)phosphoryl]thymidine
ZINC: ZINC000058655529
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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