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- ChemComp-VU3: 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: VU3
NameName: 2-(2-(4-phenylpiperidin-1-yl)ethyl)-1H-indole

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Chemical information

Composition
Formula: C21H24N2 / Number of atoms: 47 / Formula weight: 304.429 / Formal charge: 0
Others

2xnu

Type: non-polymer / PDB classification: HETAIN / Three letter code: VU3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XNU
History
Create componentAug 6, 2010
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 10.04c2(cc1ccccc1n2)CCN4CCC(c3ccccc3)CC4
CACTVS 3.352C1CN(CCC1c2ccccc2)CCc3[nH]c4ccccc4c3
OpenEye OEToolkits 1.6.1c1ccc(cc1)C2CCN(CC2)CCc3cc4ccccc4[nH]3

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SMILES CANONICAL

CACTVS 3.352C1CN(CCC1c2ccccc2)CCc3[nH]c4ccccc4c3
OpenEye OEToolkits 1.6.1c1ccc(cc1)C2CCN(CC2)CCc3cc4ccccc4[nH]3

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InChI

InChI 1.03InChI=1S/C21H24N2/c1-2-6-17(7-3-1)18-10-13-23(14-11-18)15-12-20-16-19-8-4-5-9-21(19)22-20/h1-9,16,18,22H,10-15H2

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InChIKey

InChI 1.03PXWYOBGHDFLUNG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-indole
OpenEye OEToolkits 1.6.12-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-indole

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PDB entries

Showing all 2 items

PDB-2xnu:
Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors

PDB-2xnv:
Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors

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