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- ChemComp-WDW: 3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: WDW
NameName: 3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone

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Chemical information

Composition
Formula: C15H16N2O / Number of atoms: 34 / Formula weight: 240.3 / Formal charge: 0
Others

4wdw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WDW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WDW
History
Create componentSep 22, 2014
Initial releaseApr 15, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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)N3CC=CCC3
CACTVS 3.385Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC=CC3
OpenEye OEToolkits 1.9.2Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC=CC3

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C15H16N2O/c1-11-5-6-13-12(9-11)10-14(16-13)15(18)17-7-3-2-4-8-17/h2-3,5-6,9-10,16H,4,7-8H2,1H3

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InChIKey

InChI 1.03QRPYFEVBXZYSAL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone
OpenEye OEToolkits 1.9.23,6-dihydro-2H-pyridin-1-yl-(5-methyl-1H-indol-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-4wdw:
17beta-HSD5 in complex with 3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone

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