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- ChemComp-1CS: 1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1CS
NameName: 1-(2-chlorophenylsulfonyl)-3-(4-methoxy-6-methyl-L,3,5-triazin-2-yl)urea

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Chemical information

Composition
Formula: C12H12ClN5O4S / Number of atoms: 35 / Formula weight: 357.773 / Formal charge: 0
Others

1t9b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1CS / Model coordinates PDB-ID: 1T9B
History
Create componentJul 1, 2004
Modify descriptorJun 4, 2011
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 10.04Clc1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C
CACTVS 3.341COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2Cl)n1
OpenEye OEToolkits 1.5.0Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl

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SMILES CANONICAL

CACTVS 3.341COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2Cl)n1
OpenEye OEToolkits 1.5.0Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl

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InChI

InChI 1.03InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)

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InChIKey

InChI 1.03VJYIFXVZLXQVHO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-chloro-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonamide
OpenEye OEToolkits 1.5.03-(2-chlorophenyl)sulfonyl-1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

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PDB entries

Showing all 3 items

PDB-1t9b:
Crystal structure of yeast acetohydroxyacid synthase in complex with a sulfonylurea herbicide, chlorsulfuron

PDB-1yhz:
Crystal structure of Arabidopsis thaliana Acetohydroxyacid synthase In Complex With A Sulfonylurea Herbicide, Chlorsulfuron

PDB-9dt5:
Crystal structure of the engineered sulfonylurea repressor CsR (L4.2-20), bound to chlorsulfuron

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