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- ChemComp-21Y: 1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 21Y
NameName: 1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one

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Chemical information

Composition
Formula: C16H21Cl2N3O3 / Number of atoms: 45 / Formula weight: 374.262 / Formal charge: 0
Others

4m21

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 21Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M21
History
Create componentAug 22, 2013
Initial releaseNov 27, 2013
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 12.01O=C(N1CCN(C(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2OC
CACTVS 3.385CCC(=O)N1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2OC
OpenEye OEToolkits 1.7.6CCC(=O)N1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2OC
OpenEye OEToolkits 1.7.6CCC(=O)N1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)Cl

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InChI

InChI 1.03InChI=1S/C16H21Cl2N3O3/c1-3-15(22)20-4-6-21(7-5-20)16(23)10-19-13-8-11(17)12(18)9-14(13)24-2/h8-9,19H,3-7,10H2,1-2H3

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InChIKey

InChI 1.03OUZHHLJHIYIRIB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one
OpenEye OEToolkits 1.7.61-[4-[2-[[4,5-bis(chloranyl)-2-methoxy-phenyl]amino]ethanoyl]piperazin-1-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-4m21:
Crystal Structure of small molecule acrylamide 11 covalently bound to K-Ras G12C

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