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- ChemComp-Q68: ~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q68
NameName: ~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide

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Chemical information

Composition
Formula: C18H33N5O4 / Number of atoms: 60 / Formula weight: 383.486 / Formal charge: 0
Others

6z3i

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q68 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z3I
History
Create componentMay 21, 2020
Initial releaseJun 30, 2021
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 3.385CCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1Cn2cc(CNC(C)=O)nn2
OpenEye OEToolkits 2.0.7CCCCCCNC1CC(C(C(C1Cn2cc(nn2)CNC(=O)C)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1Cn2cc(CNC(C)=O)nn2
OpenEye OEToolkits 2.0.7CCCCCCN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1Cn2cc(nn2)CNC(=O)C)O)O)O

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InChI

InChI 1.03InChI=1S/C18H33N5O4/c1-3-4-5-6-7-19-15-8-16(25)18(27)17(26)14(15)11-23-10-13(21-22-23)9-20-12(2)24/h10,14-19,25-27H,3-9,11H2,1-2H3,(H,20,24)/t14-,15-,16-,17+,18+/m0/s1

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InChIKey

InChI 1.03PGXKEXXUFBMCHO-NNPSNHGLSA-N

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PDB entries

Showing all 1 items

PDB-6z3i:
Structure of recombinant beta-glucocerebrosidase in complex with bifunctional cyclophellitol aziridine activity based probe

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