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- ChemComp-QT7: 2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thio... -

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Basic information

EntryDatabase: PDB chemical components / ID: QT7
NameName: 2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide

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Chemical information

Composition
Formula: C11H20ClNO3S / Number of atoms: 37 / Formula weight: 281.799 / Formal charge: 0
Others

6vaj

Type: non-polymer / PDB classification: HETAIN / Three letter code: QT7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VAJ
History
Create componentDec 18, 2019
Initial releaseDec 30, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01N(CC(C)(C)C)(C1CCS(C1)(=O)=O)C(CCl)=O
CACTVS 3.385CC(C)(C)CN([CH]1CC[S](=O)(=O)C1)C(=O)CCl
OpenEye OEToolkits 2.0.7CC(C)(C)CN(C1CCS(=O)(=O)C1)C(=O)CCl

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)CN([C@@H]1CC[S](=O)(=O)C1)C(=O)CCl
OpenEye OEToolkits 2.0.7CC(C)(C)CN([C@@H]1CCS(=O)(=O)C1)C(=O)CCl

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InChI

InChI 1.03InChI=1S/C11H20ClNO3S/c1-11(2,3)8-13(10(14)6-12)9-4-5-17(15,16)7-9/h9H,4-8H2,1-3H3/t9-/m1/s1

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InChIKey

InChI 1.03NMHVAHHYKGXBMY-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide
OpenEye OEToolkits 2.0.7~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-(2,2-dimethylpropyl)ethanamide

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PDB entries

Showing all 1 items

PDB-6vaj:
Crystal Structure Analysis of human PIN1

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