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- ChemComp-H5P: HYDANTOCIDIN-5'-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: H5P
NameName: hydantocidin-5'-phosphate

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Chemical information

Composition
Formula: C7H11N2O9P / Number of atoms: 30 / Formula weight: 298.144 / Formal charge: 0
Others

1juy

HNP

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H5P / Model coordinates PDB-ID: 1JUY / Replaces: HNP
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / 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=C2NC(=O)NC21OC(C(O)C1O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[C]2(NC(=O)NC2=O)O[CH]1CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C1C(C(C2(O1)C(=O)NC(=O)N2)O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1[C@@H](O)[C@]2(NC(=O)NC2=O)O[C@@H]1CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@H]([C@]2(O1)C(=O)NC(=O)N2)O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4-,7+/m1/s1

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InChIKey

InChI 1.03HVXIMXHBUJADCC-GTBMBKLPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]non-7-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0[(5S,6R,7S,8R)-6,7-dihydroxy-1,3-dioxo-9-oxa-2,4-diazaspiro[4.4]nonan-8-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-1juy:
REFINED CRYSTAL STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI COMPLEXED WITH HYDANTOCIDIN 5'-PHOSPHATE GDP, HPO4(2-), MG2+, AND HADACIDIN

PDB-1soo:
ADENYLOSUCCINATE SYNTHETASE INHIBITED BY HYDANTOCIDIN 5'-MONOPHOSPHATE

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