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BioLiP Library

PDB CCD ID: 43X
Number of entries in BioLiP: 2
Chemical formula: C8 H11 F N3 O6 P S
InChI: InChI=1S/C8H11FN3O6PS/c9-4-1-12(8(13)11-7(4)10)5-3-20-6(18-5)2-17-19(14,15)16/h1,5-6H,2-3H2,(H2,10,11,13)(H2,14,15,16)/t5-,6+/m0/s1
InChIKey: WQOMZMVXTRGMHZ-NTSWFWBYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(O)=O)O2
CACTVS 3.385NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO[P](O)(O)=O)O2
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(F)=C1)CS2
OpenEye OEToolkits 1.7.6C1[C@H](O[C@H](S1)COP(=O)(O)O)N2C=C(C(=NC2=O)N)F
OpenEye OEToolkits 1.7.6C1C(OC(S1)COP(=O)(O)O)N2C=C(C(=NC2=O)N)F
Name:[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate;
FTC-MP
ZINC: ZINC000077292053
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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