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- ChemComp-KGB: (2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)pip... -

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Basic information

EntryDatabase: PDB chemical components / ID: KGB
NameName: (2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol

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Chemical information

Composition
Formula: C15H23NO5 / Number of atoms: 44 / Formula weight: 297.347 / Formal charge: 0
Others

6rs0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KGB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RS0
History
Create componentMay 21, 2019
Initial releaseJul 8, 2020
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

CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCOCc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)COCCN2CC(C(C(C2CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCOCc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)COCCN2CC([C@H]([C@H]([C@@H]2CO)O)O)O

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InChI

InChI 1.03InChI=1S/C15H23NO5/c17-9-12-14(19)15(20)13(18)8-16(12)6-7-21-10-11-4-2-1-3-5-11/h1-5,12-15,17-20H,6-10H2/t12-,13?,14-,15+/m0/s1

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InChIKey

InChI 1.03IKHOHXBNNLDFIX-AVOUXACISA-N

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PDB entries

Showing all 1 items

PDB-6rs0:
GOLGI ALPHA-MANNOSIDASE II in complex with (2S,3S,4R,5R)-1-(2-(Benzyloxy)ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

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