Chemical Components in the PDB

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IE6 : Summary

Code

IE6

One-letter code

X

Molecule name

N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-aminoethyl)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide
OpenEye OEToolkits 1.9.2 N-(2-azanylethyl)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide

Formula

C14 H16 N4 O2 S2

Formal charge

0

Molecular weight

336.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c3sc(c1c2c(ncc1)nc(c2)C)cc3)NCCN
SMILES CACTVS 3.385 Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c2c1
SMILES OpenEye OEToolkits 1.9.2 Cc1cc2c(ccnc2[nH]1)c3ccc(s3)S(=O)(=O)NCCN
Canonical SMILES CACTVS 3.385 Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c2c1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc2c(ccnc2[nH]1)c3ccc(s3)S(=O)(=O)NCCN

IUPAC InChI

InChI=1S/C14H16N4O2S2/c1-9-8-11-10(4-6-16-14(11)18-9)12-2-3-13(21-12)22(19,20)17-7-5-15/h2-4,6,8,17H,5,7,15H2,1H3,(H,16,18)

IUPAC InChI key

AETIDEIXYCAWOW-UHFFFAOYSA-N
IE6

wwPDB Information

Atom count

38 (22 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

2014-09-05

Status

Released

Obsoleted

Not Assigned