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- ChemComp-ORM: 2-chloro-N-{4-chloro-3-[(propan-2-yl)sulfamoyl]phenyl}acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: ORM
NameName: 2-chloro-N-{4-chloro-3-[(propan-2-yl)sulfamoyl]phenyl}acetamide

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Chemical information

Composition
Formula: C11H14Cl2N2O3S / Number of atoms: 33 / Formula weight: 325.211 / Formal charge: 0
Others

6pno

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ORM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PNO
History
Create componentJul 3, 2019
Initial releaseJul 24, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01C(C(Nc1ccc(Cl)c(c1)S(=O)(=O)NC(C)C)=O)Cl
CACTVS 3.385CC(C)N[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
OpenEye OEToolkits 2.0.7CC(C)NS(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl

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SMILES CANONICAL

CACTVS 3.385CC(C)N[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
OpenEye OEToolkits 2.0.7CC(C)NS(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl

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InChI

InChI 1.03InChI=1S/C11H14Cl2N2O3S/c1-7(2)15-19(17,18)10-5-8(3-4-9(10)13)14-11(16)6-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)

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InChIKey

InChI 1.03KNMHYCCVNWINHU-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6pno:
Human GSTO1-1 complexed with 2-chloro-N-(4-chloro-3-(N-isopropylsulfamoyl)phenyl)acetamide

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