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- ChemComp-DDM: 2-HYDROXYMETHYL-PIPERIDINE-3,4,5-TRIOL -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DDM
Status

DMJ

Status: Obsoleted / Replaced by: DMJ
NameName: 2-hydroxymethyl-piperidine-3,4,5-triol / Synonyms: 1,5-DIDEOXY-1,5-IMINO-D-MANNITOL

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Chemical information

Composition
Formula: C6H13NO4 / Number of atoms: 24 / Formula weight: 163.172 / Formal charge: 0
Others

1hxk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DDM / Model coordinates PDB-ID: 1HXK
History
Create componentJan 17, 2001
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 10.04OC1C(NCC(O)C1O)CO
CACTVS 3.341OC[CH]1NC[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1C(C(C(C(N1)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O

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InChI

InChI 1.02bInChI=1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1

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InChIKey

InChI 1.02bLXBIFEVIBLOUGU-KVTDHHQDBN

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol
OpenEye OEToolkits 1.5.0(2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol

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