Chemical Components in the PDB

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1SM : Summary

Code

1SM

One-letter code

X

Molecule name

METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE

Synonyms

SULFOMETURON METHYL

Systematic names

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

Formula

C15 H16 N4 O5 S

Formal charge

0

Molecular weight

364.376 Da

SMILES

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

IUPAC InChI

InChI=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)

IUPAC InChI key

ZDXMLEQEMNLCQG-UHFFFAOYSA-N
1SM

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned