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- ChemComp-Q5U: 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: Q5U
NameName: 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine

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Chemical information

Composition
Formula: C10H13NO2 / Number of atoms: 26 / Formula weight: 179.216 / Formal charge: 0
Others

5snq

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q5U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SNQ
History
Create componentJun 1, 2022
Initial releaseDec 20, 2023
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 12.01CNCC1COc2ccccc2O1
CACTVS 3.385CNC[CH]1COc2ccccc2O1
OpenEye OEToolkits 2.0.7CNCC1COc2ccccc2O1

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SMILES CANONICAL

CACTVS 3.385CNC[C@H]1COc2ccccc2O1
OpenEye OEToolkits 2.0.7CNC[C@H]1COc2ccccc2O1

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InChI

InChI 1.03InChI=1S/C10H13NO2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8/h2-5,8,11H,6-7H2,1H3

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InChIKey

InChI 1.03RPZMFKMYOVWSQN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine
OpenEye OEToolkits 2.0.71-[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]-~{N}-methyl-methanamine

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PDB entries

Showing all 1 items

PDB-5snq:
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z1891773476

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