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- ChemComp-GRZ: 1-[5-chloranyl-2-(4-fluoranylphenoxy)phenyl]-~{N}-oxidanyl-1,2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GRZ
NameName: 1-[5-chloranyl-2-(4-fluoranylphenoxy)phenyl]-~{N}-oxidanyl-1,2,3-triazole-4-carboxamide

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Chemical information

Composition
Formula: C15H10ClFN4O3 / Number of atoms: 34 / Formula weight: 348.716 / Formal charge: 0
Others

6hu3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GRZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HU3
History
Create componentOct 8, 2018
Initial releaseOct 31, 2018
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385ONC(=O)c1cn(nn1)c2cc(Cl)ccc2Oc3ccc(F)cc3
OpenEye OEToolkits 2.0.6c1cc(ccc1Oc2ccc(cc2n3cc(nn3)C(=O)NO)Cl)F

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SMILES CANONICAL

CACTVS 3.385ONC(=O)c1cn(nn1)c2cc(Cl)ccc2Oc3ccc(F)cc3
OpenEye OEToolkits 2.0.6c1cc(ccc1Oc2ccc(cc2n3cc(nn3)C(=O)NO)Cl)F

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InChI

InChI 1.03InChI=1S/C15H10ClFN4O3/c16-9-1-6-14(24-11-4-2-10(17)3-5-11)13(7-9)21-8-12(18-20-21)15(22)19-23/h1-8,23H,(H,19,22)

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InChIKey

InChI 1.03NXLUFTCWMNFMML-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[5-chloranyl-2-(4-fluoranylphenoxy)phenyl]-~{N}-oxidanyl-1,2,3-triazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-6hu3:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor

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