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- ChemComp-P21: 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: P21
NameName: 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide

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Chemical information

Composition
Formula: C24H31ClN2O2 / Number of atoms: 60 / Formula weight: 414.968 / Formal charge: 0
Others

2vd4

Type: non-polymer / PDB classification: HETAIN / Three letter code: P21 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VD4
History
Create componentSep 28, 2007
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 10.04Clc1ccc(cc1)C(=O)N(C3CCCN(CCc2ccccc2)C3)CCCOC
CACTVS 3.341COCCCN([CH]1CCCN(CCc2ccccc2)C1)C(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.5.0COCCCN(C1CCCN(C1)CCc2ccccc2)C(=O)c3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.341COCCCN([C@H]1CCCN(CCc2ccccc2)C1)C(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.5.0COCCCN([C@H]1CCC[N@](C1)CCc2ccccc2)C(=O)c3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/t23-/m0/s1

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InChIKey

InChI 1.03OOUGHDJEJNMXSV-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide
OpenEye OEToolkits 1.5.04-chloro-N-(3-methoxypropyl)-N-[(1S,3S)-1-phenethylpiperidin-3-yl]benzamide

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PDB entries

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PDB-2vd4:
Structure of small-molecule inhibitor of Glmu from Haemophilus influenzae reveals an allosteric binding site

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