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- ChemComp-OEV: (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: OEV
NameName: (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

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Chemical information

Composition
Formula: C15H29NO4 / Number of atoms: 49 / Formula weight: 287.395 / Formal charge: 0
Others

3d50

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OEV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D50
History
Create componentMay 21, 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(=CC(NCCCCCCCC)C(O)C1O)CO
CACTVS 3.341CCCCCCCCN[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CCCCCCCCNC1C=C(C(C(C1O)O)O)CO

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0CCCCCCCCN[C@@H]1C=C([C@H]([C@@H]([C@H]1O)O)O)CO

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InChI

InChI 1.03InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1

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InChIKey

InChI 1.03UPZUHYMBTUUPML-KBXIAJHMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
OpenEye OEToolkits 1.5.0(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

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PDB entries

Showing all 1 items

PDB-3d50:
GOLGI MANNOSIDASE II complex with N-octyl-6-epi-valienamine

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