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- ChemComp-OR7: 2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: OR7
NameName: 2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide

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Chemical information

Composition
Formula: C12H16Cl2N2O4S / Number of atoms: 37 / Formula weight: 355.237 / Formal charge: 0
Others

6pnn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OR7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PNN
History
Create componentJul 3, 2019
Initial releaseJul 24, 2019
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 12.01C(C(Nc1ccc(Cl)c(c1)S(=O)(=O)N(C)CCOC)=O)Cl
CACTVS 3.385COCCN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
OpenEye OEToolkits 2.0.7CN(CCOC)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl

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SMILES CANONICAL

CACTVS 3.385COCCN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
OpenEye OEToolkits 2.0.7CN(CCOC)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl

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InChI

InChI 1.03InChI=1S/C12H16Cl2N2O4S/c1-16(5-6-20-2)21(18,19)11-7-9(3-4-10(11)14)15-12(17)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)

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InChIKey

InChI 1.03ADUIOJAMEFYIGZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide
OpenEye OEToolkits 2.0.72-chloranyl-~{N}-[4-chloranyl-3-[2-methoxyethyl(methyl)sulfamoyl]phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6pnn:
Human GSTO1-1 complexed with 2-chloro-N-(4-chloro-3-(N-(2-methoxyethyl)-N-methylsulfamoyl)phenyl)acetamide

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