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- ChemComp-IE6: N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thioph... -

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Basic information

EntryDatabase: PDB chemical components / ID: IE6
NameName: N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide

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Chemical information

Composition
Formula: C14H16N4O2S2 / Number of atoms: 38 / Formula weight: 336.432 / Formal charge: 0
Others

4bie

Type: non-polymer / PDB classification: HETAIN / Three letter code: IE6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BIE
History
Create componentApr 10, 2013
Initial releaseJul 3, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c2c1
OpenEye OEToolkits 1.9.2Cc1cc2c(ccnc2[nH]1)c3ccc(s3)S(=O)(=O)NCCN

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03AETIDEIXYCAWOW-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4bie:
Crystal Structures of Ask1-inhibitor Complexes

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