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- ChemComp-0G4: [[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0G4
NameName: [[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy
Synonyms: dCTP analog

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Chemical information

Composition
Formula: C8H14FN4O11P3S / Number of atoms: 42 / Formula weight: 486.202 / Formal charge: 0
Others

3vcs
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0G4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VCS
History
Create componentJan 6, 2012
Initial releaseAug 27, 2014
Modify synonymsJun 5, 2020
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

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

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SMILES CANONICAL

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
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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03LBSQECIRXSOKHJ-NTSWFWBYSA-N

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PDB entries

Showing all 1 items

PDB-4qw9:
TERNARY CRYSTAL STRUCTURES of A Y-FAMILY DNA POLYMERASE DPO4 FROM SULFOLOBUS SOLFATARICUS IN COMPLEX WITH DNA AND (-)FTC-PPNP

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