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- ChemComp-TVP: (2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TVP
NameName: (2S)-1-acetyl-2-methyl-1,2,3,4-tetrahydroquinoline

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Chemical information

Composition
Formula: C12H15NO / Number of atoms: 29 / Formula weight: 189.254 / Formal charge: 0
Others

4a9h

Type: non-polymer / PDB classification: HETAIN / Three letter code: TVP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A9H
History
Create componentNov 26, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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(N2c1ccccc1CCC2C)C
CACTVS 3.385C[CH]1CCc2ccccc2N1C(C)=O
OpenEye OEToolkits 1.9.2CC1CCc2ccccc2N1C(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCc2ccccc2N1C(C)=O
OpenEye OEToolkits 1.9.2C[C@H]1CCc2ccccc2N1C(=O)C

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InChI

InChI 1.03InChI=1S/C12H15NO/c1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1

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InChIKey

InChI 1.03IJTWYLGCGAIGAQ-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2S)-2-methyl-3,4-dihydroquinolin-1(2H)-yl]ethanone
OpenEye OEToolkits 1.9.21-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

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PDB entries

Showing all 4 items

PDB-14zh:
Crystal Structure of FtsZ with Z28870646

PDB-4a9h:
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

PDB-5s64:
Tubulin-Z28870646-complex

PDB-7imw:
Group deposition for crystallographic fragment screening of SARS-CoV-2 nucleocapsid protein (CTD) -- Crystal Structure of SARS-CoV-2 nucleocapsid protein (CTD) in complex with Z28870646 (Nprot-x0615)

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