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- ChemComp-21M: N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 21M
NameName: N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide

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Chemical information

Composition
Formula: C15H20Cl2N2O4S / Number of atoms: 44 / Formula weight: 395.301 / Formal charge: 0
Others

4m1t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 21M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M1T
History
Create componentAug 19, 2013
Initial releaseNov 27, 2013
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 12.01O=C(N1CCC(NS(=O)(=O)CC)CC1)COc2ccc(Cl)cc2Cl
CACTVS 3.385CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.7.6CCS(=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(cc2Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.7.6CCS(=O)(=O)NC1CCN(CC1)C(=O)COc2ccc(cc2Cl)Cl

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InChI

InChI 1.03InChI=1S/C15H20Cl2N2O4S/c1-2-24(21,22)18-12-5-7-19(8-6-12)15(20)10-23-14-4-3-11(16)9-13(14)17/h3-4,9,12,18H,2,5-8,10H2,1H3

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InChIKey

InChI 1.03XSFRSTBQVCUTJX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide
OpenEye OEToolkits 1.7.6N-[1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]piperidin-4-yl]ethanesulfonamide

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PDB entries

Showing all 1 items

PDB-4m1t:
Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C

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