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- ChemComp-C8G: 1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: C8G
NameName: 1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one

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Chemical information

Composition
Formula: C18H24Cl2N4O3 / Number of atoms: 51 / Formula weight: 415.314 / Formal charge: 0
Others

6b0v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C8G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B0V
History
Create componentSep 18, 2017
Initial releaseMay 16, 2018
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(N1CC(C1)N3CCN(C(CNc2c(cc(c(c2)Cl)Cl)O)=O)CC3)CC
CACTVS 3.385CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(Cl)c(Cl)cc3O
OpenEye OEToolkits 2.0.6CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(c(cc3O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(Cl)c(Cl)cc3O
OpenEye OEToolkits 2.0.6CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(c(cc3O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C18H24Cl2N4O3/c1-2-17(26)24-10-12(11-24)22-3-5-23(6-4-22)18(27)9-21-15-7-13(19)14(20)8-16(15)25/h7-8,12,21,25H,2-6,9-11H2,1H3

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InChIKey

InChI 1.03JZGAPYVXPKOQIL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one
OpenEye OEToolkits 2.0.61-[3-[4-[2-[[4,5-bis(chloranyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-6b0v:
Crystal Structure of small molecule ARS-107 covalently bound to K-Ras G12C

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