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- ChemComp-17B: (2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymethyl)piperid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 17B
NameName: (2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol

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Chemical information

Composition
Formula: C10H21N3O4 / Number of atoms: 38 / Formula weight: 247.291 / Formal charge: 0
Others

2vr4

Type: non-polymer / Three letter code: 17B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VR4
History
Create componentMar 25, 2008
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 10.04OC1C(O)C(O)C(=N/CCCCN)/NC1CO
CACTVS 3.341NCCCCN=C1N[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(CCN=C1C(C(C(C(N1)CO)O)O)O)CN

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SMILES CANONICAL

CACTVS 3.341NCCCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C(CC/N=C\1/[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O)CN

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InChI

InChI 1.03InChI=1S/C10H21N3O4/c11-3-1-2-4-12-10-9(17)8(16)7(15)6(5-14)13-10/h6-9,14-17H,1-5,11H2,(H,12,13)/t6-,7-,8+,9+/m1/s1

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InChIKey

InChI 1.03ZLLQXILWWIGNJJ-HXFLIBJXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol
OpenEye OEToolkits 1.5.0(2Z,3R,4S,5R,6R)-2-(4-aminobutylimino)-6-(hydroxymethyl)piperidine-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-2vr4:
Transition-state mimicry in mannoside hydrolysis: characterisation of twenty six inhibitors and insight into binding from linear free energy relationships and 3-D structure

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