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- ChemComp-TWV: 4-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxyben... -

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Basic information

EntryDatabase: PDB chemical components / ID: TWV
NameName: 4-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide

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Chemical information

Composition
Formula: C20H23N3O2 / Number of atoms: 48 / Formula weight: 337.416 / Formal charge: 0
Others

6wdw

Type: non-polymer / PDB classification: HETAIN / Three letter code: TWV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WDW
History
Create componentApr 2, 2020
Initial releaseJul 22, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01c3n(Cc1ccc(cc1)C(NO)=O)c2c(cccc2)c3CCN(C)C
CACTVS 3.385CN(C)CCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13
OpenEye OEToolkits 2.0.7CN(C)CCc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385CN(C)CCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13
OpenEye OEToolkits 2.0.7CN(C)CCc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO

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InChI

InChI 1.03InChI=1S/C20H23N3O2/c1-22(2)12-11-17-14-23(19-6-4-3-5-18(17)19)13-15-7-9-16(10-8-15)20(24)21-25/h3-10,14,25H,11-13H2,1-2H3,(H,21,24)

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InChIKey

InChI 1.03OQQDAERWKGMJMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
OpenEye OEToolkits 2.0.74-[[3-[2-(dimethylamino)ethyl]indol-1-yl]methyl]-~{N}-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-6wdw:
Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with Dimethylaminoethylindole Phenylhydroxamate Inhibitor

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