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- ChemComp-6R5: methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6R5
NameName: methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)carbonylsulfamoyl]-5-methyl-thiophene-3-carboxylate

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Chemical information

Composition
Formula: C12H14N4O7S2 / Number of atoms: 39 / Formula weight: 390.392 / Formal charge: 0
Others

5k6r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6R5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K6R
History
Create componentMay 27, 2016
Other modificationJun 2, 2016
Initial releaseFeb 8, 2017
External linksUniChem / ChemSpider / 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 3.385COC(=O)c1csc(C)c1[S](=O)(=O)NC(=O)N2N=C(OC)N(C)C2=O
OpenEye OEToolkits 2.0.5Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1csc(C)c1[S](=O)(=O)NC(=O)N2N=C(OC)N(C)C2=O
OpenEye OEToolkits 2.0.5Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C

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InChI

InChI 1.03InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18)

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InChIKey

InChI 1.03XSKZXGDFSCCXQX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)carbonylsulfamoyl]-5-methyl-thiophene-3-carboxylate

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PDB entries

Showing all 1 items

PDB-5k6r:
Crystal structure of Arabidopsis thaliana acetohydroxyacid synthase in complex with a sulfonylamino-carbonyl-triazolinone herbicide, thiencarbazone-methyl

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