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- ChemComp-T86: 3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: T86
NameName: 3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide

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Chemical information

Composition
Formula: C15H12Cl2N2O4 / Number of atoms: 35 / Formula weight: 355.173 / Formal charge: 0
Others

6hu0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T86 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HU0
History
Create componentOct 8, 2018
Initial releaseOct 31, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385COc1ccc(cc1NC(=O)c2ccc(Cl)cc2Cl)C(=O)NO
OpenEye OEToolkits 2.0.6COc1ccc(cc1NC(=O)c2ccc(cc2Cl)Cl)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1NC(=O)c2ccc(Cl)cc2Cl)C(=O)NO
OpenEye OEToolkits 2.0.6COc1ccc(cc1NC(=O)c2ccc(cc2Cl)Cl)C(=O)NO

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InChI

InChI 1.03InChI=1S/C15H12Cl2N2O4/c1-23-13-5-2-8(14(20)19-22)6-12(13)18-15(21)10-4-3-9(16)7-11(10)17/h2-7,22H,1H3,(H,18,21)(H,19,20)

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InChIKey

InChI 1.03DSWXYOCCSDFQSQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-6hu0:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 9

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