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- ChemComp-AIF: [(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl)imino]-2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: AIF
NameName: [(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl)imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

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Chemical information

Composition
Formula: C9H15N4O9P / Number of atoms: 38 / Formula weight: 354.211 / Formal charge: 0
Others

3ex8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AIF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EX8
History
Create componentOct 22, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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=C1NC(/N=C/C(O)C(O)C(O)COP(=O)(O)O)=C(C(=O)N1)N
CACTVS 3.341NC1=C(NC(=O)NC1=O)N=C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(C=NC1=C(C(=O)NC(=O)N1)N)O)O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341NC1=C(NC(=O)NC1=O)N=C[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H](\C=N\C1=C(C(=O)NC(=O)N1)N)O)O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C9H15N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h1,3-4,6,14-16H,2,10H2,(H2,19,20,21)(H2,12,13,17,18)/b11-1+/t3-,4-,6+/m1/s1

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InChIKey

InChI 1.03XKTZRTIKRCUGRX-QNGFKNCYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)imino]-2,3,4-trihydroxypentyl dihydrogen phosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl)imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3ex8:
Complex structure of bacillus subtilis RibG reduction mechanism in riboflavin biosynthesis

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