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- ChemComp-1MM: METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMINO]CARBONY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1MM
NameName: methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}amino)sulfonyl]benzoate
Synonyms: METSULFURON METHYL

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Chemical information

Composition
Formula: C14H15N5O6S / Number of atoms: 41 / Formula weight: 381.364 / Formal charge: 0
Others

1t9d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1MM / Model coordinates PDB-ID: 1T9D
History
Create componentJul 1, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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(OC)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C
CACTVS 3.341COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2
OpenEye OEToolkits 1.5.0Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC

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SMILES CANONICAL

CACTVS 3.341COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2
OpenEye OEToolkits 1.5.0Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC

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InChI

InChI 1.03InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)

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InChIKey

InChI 1.03RSMUVYRMZCOLBH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoate
OpenEye OEToolkits 1.5.0methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate

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PDB entries

Showing all 5 items

PDB-1t9d:
Crystal Structure Of Yeast Acetohydroxyacid Synthase In Complex With A Sulfonylurea Herbicide, Metsulfuron methyl

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

PDB-7y0l:
SulE-S209A

PDB-8ivm:
crystal structure of SulE mutant

PDB-8ivn:
crystal structure of SulE mutant

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