Chemical Components in the PDB

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1MS : Summary

Code

1MS

One-letter code

X

Molecule name

N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesulfonamide
OpenEye OEToolkits 1.5.0 3-(4-methylpyrimidin-2-yl)-1-(2-nitrophenyl)sulfonyl-urea

Formula

C12 H11 N5 O5 S

Formal charge

0

Molecular weight

337.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2[N+]([O-])=O
SMILES CACTVS 3.341 Cc1ccnc(NC(=O)N[S](=O)(=O)c2ccccc2[N+]([O-])=O)n1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 Cc1ccnc(NC(=O)N[S](=O)(=O)c2ccccc2[N+]([O-])=O)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]

IUPAC InChI

InChI=1S/C12H11N5O5S/c1-8-6-7-13-11(14-8)15-12(18)16-23(21,22)10-5-3-2-4-9(10)17(19)20/h2-7H,1H3,(H2,13,14,15,16,18)

IUPAC InChI key

DPIRXVCCFDCYGI-UHFFFAOYSA-N
1MS

wwPDB Information

Atom count

34 (23 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