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- ChemComp-C6B: [(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: C6B
NameName: [(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

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Chemical information

Composition
Formula: C9H14N3O8P / Number of atoms: 35 / Formula weight: 323.197 / Formal charge: 0
Others

3fba

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C6B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FBA
History
Create componentNov 30, 2008
Modify descriptorJun 4, 2011
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 10.04O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2O)CO
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O[P](O)(O)=O)[CH]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO)[C@@H](O[P](O)(O)=O)[C@H]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@@H]2[C@@H]([C@@H]([C@@H](O2)CO)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+,8-/m0/s1

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InChIKey

InChI 1.03UOOOPKANIPLQPU-IHBLQFBFSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-amino-1-(3-O-phosphono-beta-L-lyxofuranosyl)pyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.0[(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3fba:
Crystal structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with ligand

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