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- ChemComp-K35: ~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: K35
NameName: ~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide

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Chemical information

Composition
Formula: C12H23NO6 / Number of atoms: 42 / Formula weight: 277.314 / Formal charge: 0
Others

5ncx
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K35 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NCX
History
Create componentMar 7, 2017
Initial releaseOct 4, 2017
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 3.385CCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
OpenEye OEToolkits 2.0.6CCCCC(=O)NC1C(C(C(C(C1O)O)O)O)CO

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SMILES CANONICAL

CACTVS 3.385CCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
OpenEye OEToolkits 2.0.6CCCCC(=O)N[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)CO

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InChI

InChI 1.03InChI=1S/C12H23NO6/c1-2-3-4-7(15)13-8-6(5-14)9(16)11(18)12(19)10(8)17/h6,8-12,14,16-19H,2-5H2,1H3,(H,13,15)/t6-,8+,9+,10-,11-,12-/m0/s1

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InChIKey

InChI 1.03MGAGNOFUGFVZSZ-MIKCJTPRSA-N

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