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- ChemComp-GM5: ~{N}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: GM5
NameName: ~{N}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide

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Chemical information

Composition
Formula: C16H14N4O2S / Number of atoms: 37 / Formula weight: 326.373 / Formal charge: 0
Others

6hrq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GM5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HRQ
History
Create componentSep 28, 2018
Initial releaseOct 31, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)c1cccc(c1)c2cn(CSc3ccccc3)nn2
OpenEye OEToolkits 2.0.6c1ccc(cc1)SCn2cc(nn2)c3cccc(c3)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385ONC(=O)c1cccc(c1)c2cn(CSc3ccccc3)nn2
OpenEye OEToolkits 2.0.6c1ccc(cc1)SCn2cc(nn2)c3cccc(c3)C(=O)NO

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InChI

InChI 1.03InChI=1S/C16H14N4O2S/c21-16(18-22)13-6-4-5-12(9-13)15-10-20(19-17-15)11-23-14-7-2-1-3-8-14/h1-10,22H,11H2,(H,18,21)

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InChIKey

InChI 1.03DORPIZJGSLWDIY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide

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PDB entries

Showing all 2 items

PDB-6hrq:
Crystal structure of Schistosoma mansoni HDAC8 complexed with NCC-149

PDB-6hsg:
Crystal structure of Schistosoma mansoni HDAC8 H292M mutant complexed with NCC-149

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