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- ChemComp-1SM: METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL}AMINO)SUL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1SM
NameName: methyl 2-[({[(4,6-dimethylpyrimidin-2-yl)amino]carbonyl}amino)sulfonyl]benzoate
Synonyms: SULFOMETURON METHYL

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Chemical information

Composition
Formula: C15H16N4O5S / Number of atoms: 41 / Formula weight: 364.376 / Formal charge: 0
Others

1t9c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1SM / Model coordinates PDB-ID: 1T9C
History
Create componentJul 1, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04O=C(Nc1nc(cc(n1)C)C)NS(=O)(=O)c2ccccc2C(=O)OC
CACTVS 3.341COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)cc(C)n2
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C

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SMILES CANONICAL

CACTVS 3.341COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)cc(C)n2
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C

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InChI

InChI 1.03InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)

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InChIKey

InChI 1.03ZDXMLEQEMNLCQG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
OpenEye OEToolkits 1.5.0methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate

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PDB entries

Showing all 5 items

PDB-1t9c:
Crystal Structure Of Yeast Acetohydroxyacid Synthase In Complex With A Sulfonylurea Herbicide, Sulfometuron methyl

PDB-1yi0:
Crystal structure of Arabidopsis thaliana Acetohydroxyacid synthase In Complex With A Sulfonylurea Herbicide, Sulfometuron methyl

PDB-6dep:
Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide sulfometuron methyl

PDB-8iw6:
crystal structure of SulE mutant

PDB-8j7i:
crystal structure of SulE mutant

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