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- ChemComp-PUG: 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) -

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Basic information

EntryDatabase: PDB chemical components / ID: PUG
NameName: 3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)

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Chemical information

Composition
Formula: C10H14N4O7 / Number of atoms: 35 / Formula weight: 302.241 / Formal charge: 0
Others

2c9b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PUG / Model coordinates PDB-ID: 2C9B
History
Create componentDec 9, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / PubChem_TPharma / 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=C1C2=C(NC(=O)N1)N(C(=O)N2)CC(O)C(O)C(O)CO
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)NC2=C1NC(=O)NC2=O
OpenEye OEToolkits 1.5.0C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC1=O

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SMILES CANONICAL

CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)NC2=C1NC(=O)NC2=O
OpenEye OEToolkits 1.5.0C([C@H]([C@@H]([C@@H](CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC1=O

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InChI

InChI 1.03InChI=1S/C10H14N4O7/c15-2-4(17)6(18)3(16)1-14-7-5(11-10(14)21)8(19)13-9(20)12-7/h3-4,6,15-18H,1-2H2,(H,11,21)(H2,12,13,19,20)/t3-,4-,6+/m1/s1

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InChIKey

InChI 1.03XIBHHWBJHOTHGZ-KODRXGBYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-deoxy-1-(2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl)-D-arabinitol
OpenEye OEToolkits 1.5.09-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,7-dihydropurine-2,6,8-trione

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PDB entries

Showing all 1 items

PDB-2c9b:
Lumazine Synthase from Mycobacterium tuberculosus Bound to 3-(1,3,7- TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)

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