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BioLiP

PDB CCD ID: 0G4
Number of entries in BioLiP: 1
Chemical formula: C8 H14 F N4 O11 P3 S
InChI: InChI=1S/C8H14FN4O11P3S/c9-4-1-13(8(14)11-7(4)10)5-3-28-6(23-5)2-22-27(20,21)24-26(18,19)12-25(15,16)17/h1,5-6H,2-3H2,(H,20,21)(H2,10,11,14)(H4,12,15,16,17,18,19)/t5-,6+/m0/s1
InChIKey: LBSQECIRXSOKHJ-NTSWFWBYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
CACTVS 3.370NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1C(OC(S1)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)N2C=C(C(=NC2=O)N)F
OpenEye OEToolkits 1.7.6C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)N2C=C(C(=NC2=O)N)F
Name:[[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy -oxidanyl-phosphoryl]amino]phosphonic acid;
dCTP analog
ZINC: ZINC000098207802
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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