Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

E49 : Summary

Code

E49

One-letter code

X

Molecule name

2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
OpenEye OEToolkits 1.7.2 2-chloranyl-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoyl]benzenesulfonamide

Formula

C14 H14 Cl N3 O3 S2

Formal charge

0

Molecular weight

371.862 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c2c(Cl)ccc(C(=O)CSc1nc(cc(n1)C)C)c2
SMILES CACTVS 3.370 Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)n1
SMILES OpenEye OEToolkits 1.7.2 Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl)C
Canonical SMILES CACTVS 3.370 Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)n1
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl)C

IUPAC InChI

InChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-11(15)13(6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21)

IUPAC InChI key

GMUOUKSISIODEJ-UHFFFAOYSA-N
E49

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-10

Last modified at

2012-04-13

Status

Released

Obsoleted

Not Assigned