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- ChemComp-Y19: 1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydrop... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y19
NameName: 1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol

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Chemical information

Composition
Formula: C12H20N4O7 / Number of atoms: 43 / Formula weight: 332.31 / Formal charge: 0
Others

2vi5

Type: non-polymer / Three letter code: Y19 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VI5
History
Create componentNov 27, 2007
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=C1NC(=O)N=C(NCC(O)C(O)C(O)CO)C1NC(=O)CC
CACTVS 3.341CCC(=O)N[CH]1C(=O)NC(=O)N=C1NC[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 1.5.0CCC(=O)NC1C(=O)NC(=O)N=C1NCC(C(C(CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341CCC(=O)N[C@@H]1C(=O)NC(=O)N=C1NC[C@H](O)[C@H](O)[C@H](O)CO
OpenEye OEToolkits 1.5.0CCC(=O)N[C@@H]1C(=O)NC(=O)N=C1NC[C@@H]([C@@H]([C@@H](CO)O)O)O

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InChI

InChI 1.03InChI=1S/C12H20N4O7/c1-2-7(20)14-8-10(15-12(23)16-11(8)22)13-3-5(18)9(21)6(19)4-17/h5-6,8-9,17-19,21H,2-4H2,1H3,(H,14,20)(H2,13,15,16,22,23)/t5-,6+,8-,9-/m0/s1

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InChIKey

InChI 1.03NPNFNBTUUJYCDD-FAYXRDSDSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol
OpenEye OEToolkits 1.5.0N-[(5S)-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-5H-pyrimidin-5-yl]propanamide

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PDB entries

Showing all 1 items

PDB-2vi5:
LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO N-6-(ribitylamino)pyrimidine-2,4(1H,3H)-dione-5-yl-propionamide

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