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- ChemComp-22C: 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 22C
NameName: 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one

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Chemical information

Composition
Formula: C15H18Cl2N2O3 / Number of atoms: 40 / Formula weight: 345.221 / Formal charge: 0
Others

4m22

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 22C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M22
History
Create componentAug 22, 2013
Initial releaseNov 27, 2013
External linksUniChem / ChemSpider / 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(N1CCN(C(=O)CC)CC1)COc2ccc(Cl)cc2Cl
CACTVS 3.385CCC(=O)N1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.7.6CCC(=O)N1CCN(CC1)C(=O)COc2ccc(cc2Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.7.6CCC(=O)N1CCN(CC1)C(=O)COc2ccc(cc2Cl)Cl

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InChI

InChI 1.03InChI=1S/C15H18Cl2N2O3/c1-2-14(20)18-5-7-19(8-6-18)15(21)10-22-13-4-3-11(16)9-12(13)17/h3-4,9H,2,5-8,10H2,1H3

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InChIKey

InChI 1.03YJBVQFKUOLBFAH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits 1.7.61-[4-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]piperazin-1-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-4m22:
Crystal Structure of small molecule acrylamide 16 covalently bound to K-Ras G12C

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