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

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Basic information

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

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Chemical information

Composition
Formula: C16H27N4O11P / Number of atoms: 59 / Formula weight: 482.38 / Formal charge: 0
Others

2c9d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PHR / Model coordinates PDB-ID: 2C9D
History
Create componentDec 9, 2005
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=C1C2=C(NC(=O)N1)N(C(=O)N2CCCCCCOP(=O)(O)O)CC(O)C(O)C(O)CO
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O
OpenEye OEToolkits 1.5.0C(CCCOP(=O)(O)O)CCN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C16H27N4O11P/c21-8-10(23)12(24)9(22)7-20-13-11(14(25)18-15(26)17-13)19(16(20)27)5-3-1-2-4-6-31-32(28,29)30/h9-10,12,21-24H,1-8H2,(H2,28,29,30)(H2,17,18,25,26)/t9-,10-,12+/m1/s1

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InChIKey

InChI 1.03SLRQIPDGMUYATQ-FOGDFJRCSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-deoxy-1-{2,6,8-trioxo-7-[6-(phosphonooxy)hexyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol
OpenEye OEToolkits 1.5.06-[2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]hexyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2c9d:
Lumazine Synthase from Mycobacterium tuberculosis Bound to 3-(1,3,7- TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)HEXANE 1-PHOSPHATE

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