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- ChemComp-WDX: [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: WDX
NameName: [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone

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Chemical information

Composition
Formula: C17H22N2O2 / Number of atoms: 43 / Formula weight: 286.369 / Formal charge: 0
Others

4wdx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WDX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WDX
History
Create componentSep 22, 2014
Initial releaseApr 15, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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(c2cc1cc(ccc1n2)C)N3CCC(CCO)CC3
CACTVS 3.385Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3
OpenEye OEToolkits 1.9.2Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3
OpenEye OEToolkits 1.9.2Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO

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InChI

InChI 1.03InChI=1S/C17H22N2O2/c1-12-2-3-15-14(10-12)11-16(18-15)17(21)19-7-4-13(5-8-19)6-9-20/h2-3,10-11,13,18,20H,4-9H2,1H3

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InChIKey

InChI 1.03HBSLSZOJAXYBQI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone
OpenEye OEToolkits 1.9.2[4-(2-hydroxyethyl)piperidin-1-yl]-(5-methyl-1H-indol-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-4wdx:
17beta-HSD5 in complex with [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone

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