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5MS : Summary

Code

5MS

One-letter code

X

Molecule name

N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
OpenEye OEToolkits 1.5.0 N-[2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl]methanesulfonamide

Formula

C18 H18 N4 O2 S

Formal charge

0

Molecular weight

354.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Nc1c(ccc(c1)Nc3ncnc(c2ccccc2)c3)C)C
SMILES CACTVS 3.341 Cc1ccc(Nc2cc(ncn2)c3ccccc3)cc1N[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1NS(=O)(=O)C)Nc2cc(ncn2)c3ccccc3
Canonical SMILES CACTVS 3.341 Cc1ccc(Nc2cc(ncn2)c3ccccc3)cc1N[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1NS(=O)(=O)C)Nc2cc(ncn2)c3ccccc3

IUPAC InChI

InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)

IUPAC InChI key

CXQRKICWSCAUGW-UHFFFAOYSA-N
5MS

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned