Chemical Components in the PDB

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2SM : Summary

Code

2SM

One-letter code

X

Molecule name

methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate

Systematic names

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

Formula

C14 H14 N4 O5 S

Formal charge

0

Molecular weight

350.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2C(=O)OC
SMILES CACTVS 3.341 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nccc(C)n2
SMILES OpenEye OEToolkits 1.5.0 Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC
Canonical SMILES CACTVS 3.341 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nccc(C)n2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC

IUPAC InChI

InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20)

IUPAC InChI key

VGBNSONMEGTIDX-UHFFFAOYSA-N
2SM

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned