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- ChemComp-H4P: 1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-THREO-HEXITOL -

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Basic information

EntryDatabase: PDB chemical components / ID: H4P
NameName: 1-deoxy-6-O-phosphono-1-[(phosphonomethyl)amino]-L-threo-hexitol

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Chemical information

Composition
Formula: C7H19NO11P2 / Number of atoms: 40 / Formula weight: 355.173 / Formal charge: 0
Others

1pcw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H4P / Model coordinates PDB-ID: 1PCW
History
Create componentMay 19, 2003
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=P(O)(O)OCC(O)C(O)C(O)C(O)CNCP(=O)(O)O
CACTVS 3.341O[CH](CNC[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(C(COP(=O)(O)O)O)O)O)O)NCP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H](CNC[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)NCP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-/m1/s1

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InChIKey

InChI 1.03YAEYOLVKVWEHNB-DBRKOABJSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-deoxy-6-O-phosphono-1-[(phosphonomethyl)amino]-D-mannitol
OpenEye OEToolkits 1.5.0[[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl]amino]methylphosphonic acid

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PDB entries

Showing all 1 items

PDB-1pcw:
Aquifex aeolicus KDO8PS in complex with cadmium and APP, a bisubstrate inhibitor

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