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- ChemComp-5MM: 2-O-methyl-1,6-di-O-phosphono-D-mannitol -

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Basic information

EntryDatabase: PDB chemical components / ID: 5MM
NameName: 2-O-methyl-1,6-di-O-phosphono-D-mannitol

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Chemical information

Composition
Formula: C7H18O12P2 / Number of atoms: 39 / Formula weight: 356.158 / Formal charge: 0
Others

3tu9

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 5MM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TU9
History
Create componentSep 19, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=P(OCC(OC)C(O)C(O)C(O)COP(=O)(O)O)(O)O
CACTVS 3.370CO[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2COC(COP(=O)(O)O)C(C(C(COP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2CO[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C7H18O12P2/c1-17-5(3-19-21(14,15)16)7(10)6(9)4(8)2-18-20(11,12)13/h4-10H,2-3H2,1H3,(H2,11,12,13)(H2,14,15,16)/t4-,5-,6-,7-/m1/s1

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InChIKey

InChI 1.03QXWUAOXRWVSNDB-DBRKOABJSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-O-methyl-1,6-di-O-phosphono-D-mannitol
OpenEye OEToolkits 1.7.2[(2R,3S,4R,5R)-2-methoxy-3,4,5-tris(oxidanyl)-6-phosphonooxy-hexyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3tu9:
Crystal structure of rabbit muscle aldolase bound with 5-O-methyl mannitol 1,6-phosphate

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