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- ChemComp-GT2: 4-chloranyl-3-[(2,4-dichlorophenyl)carbonylamino]-~{N}-oxidanyl-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: GT2
NameName: 4-chloranyl-3-[(2,4-dichlorophenyl)carbonylamino]-~{N}-oxidanyl-benzamide

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Chemical information

Composition
Formula: C14H9Cl3N2O3 / Number of atoms: 31 / Formula weight: 359.592 / Formal charge: 0
Others

6hu1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GT2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HU1
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 3.385ONC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1
OpenEye OEToolkits 2.0.6c1cc(c(cc1C(=O)NO)NC(=O)c2ccc(cc2Cl)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385ONC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1
OpenEye OEToolkits 2.0.6c1cc(c(cc1C(=O)NO)NC(=O)c2ccc(cc2Cl)Cl)Cl

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InChI

InChI 1.03InChI=1S/C14H9Cl3N2O3/c15-8-2-3-9(11(17)6-8)14(21)18-12-5-7(13(20)19-22)1-4-10(12)16/h1-6,22H,(H,18,21)(H,19,20)

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InChIKey

InChI 1.03UYUPOQDZJBPUTQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-chloranyl-3-[(2,4-dichlorophenyl)carbonylamino]-~{N}-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-6hu1:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 10

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