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- ChemComp-G27: (3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDINE-3,4-DIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: G27
NameName: (3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol

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Chemical information

Composition
Formula: C15H23NO3 / Number of atoms: 42 / Formula weight: 265.348 / Formal charge: 0
Others

2g9r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G27 / Model coordinates PDB-ID: 2G9R
History
Create componentApr 3, 2006
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 10.04OCC2CN(CCCc1ccccc1)CC(O)C2O
CACTVS 3.341OC[CH]1CN(CCCc2ccccc2)C[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCN2CC(C(C(C2)O)O)CO

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1CN(CCCc2ccccc2)C[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC[N@@]2C[C@@H]([C@H]([C@@H](C2)O)O)CO

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InChI

InChI 1.03InChI=1S/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/t13-,14-,15-/m1/s1

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InChIKey

InChI 1.03NKARZGURZMIRMA-RBSFLKMASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol
OpenEye OEToolkits 1.5.0(1R,3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol

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PDB entries

Showing all 2 items

PDB-2g9r:
The crystal structure of glycogen phosphorylase b in complex with (3R,4R,5R)-5-hydroxymethyl-1-(3-phenylpropyl)-piperidine-3,4-diol

PDB-2g9u:
The crystal structure of glycogen phosphorylase in complex with (3R,4R,5R)-5-hydroxymethyl-1-(3-phenylpropyl)-piperidine-3,4-diol and phosphate

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