Chemical Components in the PDB

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IE4 : Summary

Code

IE4

One-letter code

X

Molecule name

N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 N-(2-azanylethyl)-5-(7H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-sulfonamide

Formula

C13 H14 N4 O2 S2

Formal charge

0

Molecular weight

322.406 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 NCCN[S](=O)(=O)c1sc(cc1)c2cnc3[nH]cccc23
SMILES OpenEye OEToolkits 1.7.6 c1cc-2c(cnc2[nH]c1)c3ccc(s3)S(=O)(=O)NCCN
Canonical SMILES CACTVS 3.370 NCCN[S](=O)(=O)c1sc(cc1)c2cnc3[nH]cccc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc-2c(cnc2[nH]c1)c3ccc(s3)S(=O)(=O)NCCN
IE4

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-10

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned