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BioLiP

PDB CCD ID: FTD
Number of entries in BioLiP: 1
Chemical formula: C8 H14 F N3 O9 P2 S
InChI: InChI=1S/C8H14FN3O9P2S/c9-4-1-12(8(13)11-7(4)10)5-3-24-6(20-5)2-19-23(17,18)21-22(14,15)16/h5-6H,1-3,10H2,(H,11,13)(H,17,18)(H2,14,15,16)/t5-,6+/m0/s1
InChIKey: DSUZHKWUVJBGFZ-NTSWFWBYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC1=C(F)CN([C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N1
CACTVS 3.370NC1=C(F)CN([CH]2CS[CH](CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N1
OpenEye OEToolkits 1.7.6C1C(OC(S1)COP(=O)(O)OP(=O)(O)O)N2CC(=C(NC2=O)N)F
OpenEye OEToolkits 1.7.6C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)O)N2CC(=C(NC2=O)N)F
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=C(F)C1)N)CS2
Name:[(2R,5S)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
ZINC: ZINC000103542020
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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