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- ChemComp-P9Q: (1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: P9Q
NameName: (1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol

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Chemical information

Composition
Formula: C15H32N2O4 / Number of atoms: 53 / Formula weight: 304.426 / Formal charge: 0
Others

6yqa

Type: non-polymer / PDB classification: HETAIN / Three letter code: P9Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YQA
History
Create componentApr 20, 2020
Initial releaseFeb 24, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385NCCCCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1CO
OpenEye OEToolkits 2.0.7C1C(C(C(C(C1O)O)O)CO)NCCCCCCCCN

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SMILES CANONICAL

CACTVS 3.385NCCCCCCCCN[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
OpenEye OEToolkits 2.0.7C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)NCCCCCCCCN

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InChI

InChI 1.03InChI=1S/C15H32N2O4/c16-7-5-3-1-2-4-6-8-17-12-9-13(19)15(21)14(20)11(12)10-18/h11-15,17-21H,1-10,16H2/t11-,12+,13-,14+,15+/m0/s1

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InChIKey

InChI 1.03HEJOCOWXPPQFHY-XPABHHOTSA-N

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PDB entries

Showing all 1 items

PDB-6yqa:
Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol aziridine inhibitor

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