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- ChemComp-QS4: 1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: QS4
NameName: 1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethan-1-one

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Chemical information

Composition
Formula: C17H22N2O / Number of atoms: 42 / Formula weight: 270.369 / Formal charge: 0
Others

6v8k

Type: non-polymer / PDB classification: HETAIN / Three letter code: QS4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V8K
History
Create componentDec 13, 2019
Initial releaseApr 1, 2020
External linksUniChem / ChemSpider / 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 12.01C1CC(N(CC1)CC(c2c(C)nc3ccccc23)=O)C
CACTVS 3.385C[CH]1CCCCN1CC(=O)c2c(C)[nH]c3ccccc23
OpenEye OEToolkits 2.0.7Cc1c(c2ccccc2[nH]1)C(=O)CN3CCCCC3C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCCCN1CC(=O)c2c(C)[nH]c3ccccc23
OpenEye OEToolkits 2.0.7Cc1c(c2ccccc2[nH]1)C(=O)CN3CCCC[C@H]3C

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InChI

InChI 1.03InChI=1S/C17H22N2O/c1-12-7-5-6-10-19(12)11-16(20)17-13(2)18-15-9-4-3-8-14(15)17/h3-4,8-9,12,18H,5-7,10-11H2,1-2H3/t12-/m1/s1

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InChIKey

InChI 1.03VMIOFZFIOOEUFH-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.71-(2-methyl-1~{H}-indol-3-yl)-2-[(2~{R})-2-methylpiperidin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-6v8k:
Crystal structure of the p300 acetyltransferase domain with peptide-competitive inhibitor 2

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