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- ChemComp-TP6: 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: TP6
NameName: 3-(1,3,7-trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl) 1-phosphate

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Chemical information

Composition
Formula: C15H25N4O11P / Number of atoms: 56 / Formula weight: 468.353 / Formal charge: 0
Others

2c92

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TP6 / Model coordinates PDB-ID: 2C92
History
Create componentDec 9, 2005
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=C1C2=C(NC(=O)N1)N(C(=O)N2CCCCCOP(=O)(O)O)CC(O)C(O)C(O)CO
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
OpenEye OEToolkits 1.5.0C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)CCOP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
OpenEye OEToolkits 1.5.0C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O)CCOP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C15H25N4O11P/c20-7-9(22)11(23)8(21)6-19-12-10(13(24)17-14(25)16-12)18(15(19)26)4-2-1-3-5-30-31(27,28)29/h8-9,11,20-23H,1-7H2,(H2,27,28,29)(H2,16,17,24,25)/t8-,9-,11+/m1/s1

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InChIKey

InChI 1.03LVMWQWUPWMYMKX-KKZNHRDASA-N

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SYSTEMATIC NAME

ACDLabs 10.041-deoxy-1-{2,6,8-trioxo-7-[5-(phosphonooxy)pentyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol
OpenEye OEToolkits 1.5.05-[2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]pentyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2c92:
LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO 3-(1,3,7- TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) PENTANE 1 PHOSPHATE

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