Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

E1G : Summary

Code

E1G

One-letter code

X

Molecule name

3-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
OpenEye OEToolkits 1.7.6 3-(2-pyrimidin-2-ylsulfanylethanoyl)benzenesulfonamide

Formula

C12 H11 N3 O3 S2

Formal charge

0

Molecular weight

309.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c2cccc(C(=O)CSc1ncccn1)c2
SMILES CACTVS 3.370 N[S](=O)(=O)c1cccc(c1)C(=O)CSc2ncccn2
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)N)C(=O)CSc2ncccn2
Canonical SMILES CACTVS 3.370 N[S](=O)(=O)c1cccc(c1)C(=O)CSc2ncccn2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)N)C(=O)CSc2ncccn2

IUPAC InChI

InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)

IUPAC InChI key

BWAZRCOFUQSGBG-UHFFFAOYSA-N
E1G

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-28

Last modified at

2013-11-01

Status

Released

Obsoleted

Not Assigned