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- ChemComp-IE4: N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: IE4
NameName: N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide

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Chemical information

Composition
Formula: C13H14N4O2S2 / Number of atoms: 35 / Formula weight: 322.406 / Formal charge: 0
Others

4bic

Type: non-polymer / PDB classification: HETAIN / Three letter code: IE4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BIC
History
Create componentApr 10, 2013
Initial releaseJul 3, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(C1=CN=C2C1=CC=CN2)cc3)NCCN
CACTVS 3.385NCCN[S](=O)(=O)c1sc(cc1)c2cnc3[nH]cccc23
OpenEye OEToolkits 1.9.2c1cc-2c(cnc2[nH]c1)c3ccc(s3)S(=O)(=O)NCCN

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SMILES CANONICAL

CACTVS 3.385NCCN[S](=O)(=O)c1sc(cc1)c2cnc3[nH]cccc23
OpenEye OEToolkits 1.9.2c1cc-2c(cnc2[nH]c1)c3ccc(s3)S(=O)(=O)NCCN

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InChI

InChI 1.03InChI=1S/C13H14N4O2S2/c14-5-7-17-21(18,19)12-4-3-11(20-12)10-8-16-13-9(10)2-1-6-15-13/h1-4,6,8,17H,5,7,14H2,(H,15,16)

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InChIKey

InChI 1.03ODZMLPDPZFTGIU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-aminoethyl)-5-(7H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-sulfonamide
OpenEye OEToolkits 1.9.2N-(2-azanylethyl)-5-(7H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-sulfonamide

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PDB entries

Showing all 1 items

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

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