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- ChemComp-812: N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline -

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Basic information

EntryDatabase: PDB chemical components / ID: 812
NameName: N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

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Chemical information

Composition
Formula: C18H22N2O / Number of atoms: 43 / Formula weight: 282.38 / Formal charge: 0
Others

3fui

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 812 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FUI
History
Create componentJan 20, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O(c2ccc(NCc1ccccc1)cc2)CC3NCCC3
CACTVS 3.341C1CN[CH](C1)COc2ccc(NCc3ccccc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2ccc(cc2)OCC3CCCN3

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SMILES CANONICAL

CACTVS 3.341C1CN[C@H](C1)COc2ccc(NCc3ccccc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2ccc(cc2)OC[C@H]3CCCN3

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InChI

InChI 1.03InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1

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InChIKey

InChI 1.03HITMFLNAOQIZSN-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
OpenEye OEToolkits 1.5.0N-(phenylmethyl)-4-[[(2R)-pyrrolidin-2-yl]methoxy]aniline

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PDB entries

Showing all 1 items

PDB-3fui:
Leukotriene A4 hydrolase in complex with N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

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