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BioLiP

PDB CCD ID: 4Y3
Number of entries in BioLiP: 1
Chemical formula: C8 H15 F N3 O12 P3 S
InChI: InChI=1S/C8H15FN3O12P3S/c9-4-1-12(8(13)11-7(4)10)5-3-28-6(22-5)2-21-26(17,18)24-27(19,20)23-25(14,15)16/h1,5-6H,2-3,28H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t5-,6+/m1/s1
InChIKey: XWOCIBWGJKRZIQ-RITPCOANSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1[C@@H](O[C@@H]([SH2]1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F
CACTVS 3.385NC1=NC(=O)N(C=C1F)[CH]2C[SH2][CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.7C1C(OC([SH2]1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F
CACTVS 3.385NC1=NC(=O)N(C=C1F)[C@H]2C[SH2][C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
Name:[[(2~{S},5~{R})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3$l^{4}-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
ChEMBL: CHEMBL407158
ZINC: ZINC000032016989
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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