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- ChemComp-O1D: 3-(benzyloxy)aniline -

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Basic information

EntryDatabase: PDB chemical components / ID: O1D
NameName: 3-(benzyloxy)aniline

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Chemical information

Composition
Formula: C13H13NO / Number of atoms: 28 / Formula weight: 199.248 / Formal charge: 0
Others

5qsi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O1D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QSI
History
Create componentJun 4, 2019
Initial releaseAug 21, 2019
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 12.01c2(OCc1ccccc1)cc(N)ccc2
CACTVS 3.385Nc1cccc(OCc2ccccc2)c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)COc2cccc(c2)N

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SMILES CANONICAL

CACTVS 3.385Nc1cccc(OCc2ccccc2)c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)COc2cccc(c2)N

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InChI

InChI 1.03InChI=1S/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2

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InChIKey

InChI 1.03IGPFOKFDBICQMC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(benzyloxy)aniline
OpenEye OEToolkits 2.0.63-phenylmethoxyaniline

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PDB entries

Showing all 3 items

PDB-5qsi:
PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z933326822

PDB-7h4g:
Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z239127534 (A71EV2A-x0831)

PDB-7hsp:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z239127534

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