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- ChemComp-43X: [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathio... -

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Basic information

EntryDatabase: PDB chemical components / ID: 43X
NameName: [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
Synonyms: FTC-MP

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Chemical information

Composition
Formula: C8H11FN3O6PS / Number of atoms: 31 / Formula weight: 327.227 / Formal charge: 0
Others

4s0e
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4S0E
History
Create componentFeb 3, 2015
Initial releaseJan 11, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(F)=C1)CS2
CACTVS 3.385NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1C(OC(S1)COP(=O)(O)O)N2C=C(C(=NC2=O)N)F

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1[C@H](O[C@H](S1)COP(=O)(O)O)N2C=C(C(=NC2=O)N)F

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03WQOMZMVXTRGMHZ-NTSWFWBYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-5tbb:
Postcatalytic ternary complex of Human DNA Polymerase Beta with Gapped DNA substrate, incorporated (-)FTC and PPi.

PDB-6wph:
Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (-)-FTC

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