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- ChemComp-3F9: N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3F9
NameName: N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-carboxamide

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Chemical information

Composition
Formula: C29H34N2O2 / Number of atoms: 67 / Formula weight: 442.592 / Formal charge: 0
Others

4tpk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3F9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TPK
History
Create componentAug 7, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 22, 2014
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 12.01O=C(c2cc1ccccc1cc2)N(CCOC)CC5CCCN(C4Cc3ccccc3C4)C5
CACTVS 3.385COCCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4
OpenEye OEToolkits 1.9.2COCCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4

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SMILES CANONICAL

CACTVS 3.385COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4
OpenEye OEToolkits 1.9.2COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4

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InChI

InChI 1.03InChI=1S/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/m1/s1

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InChIKey

InChI 1.03NRBCHFHGWACYAH-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-carboxamide
OpenEye OEToolkits 1.9.2N-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4tpk:
Human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-N-(2-methoxyethyl)-2-naphthamide

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