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- ChemComp-WGT: ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: WGT
NameName: ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate

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Chemical information

Composition
Formula: C11H11NO2S2 / Number of atoms: 27 / Formula weight: 253.341 / Formal charge: 0
Others

5fzd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WGT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5fzd
History
Create componentMar 16, 2016
Initial releaseMar 23, 2016
External linksUniChem / ChemSpider / 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 12.01CCOC(=O)c1c(csc1N)c2sccc2
CACTVS 3.385CCOC(=O)c1c(N)scc1c2sccc2
OpenEye OEToolkits 1.7.6CCOC(=O)c1c(csc1N)c2cccs2

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1c(N)scc1c2sccc2
OpenEye OEToolkits 1.7.6CCOC(=O)c1c(csc1N)c2cccs2

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InChI

InChI 1.03InChI=1S/C11H11NO2S2/c1-2-14-11(13)9-7(6-16-10(9)12)8-4-3-5-15-8/h3-6H,2,12H2,1H3

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InChIKey

InChI 1.03AKFDBWIUWIWHRK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate
OpenEye OEToolkits 1.7.6ethyl 2-azanyl-4-thiophen-2-yl-thiophene-3-carboxylate

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PDB entries

Showing all 1 items

PDB-5fz7:
Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment ethyl 2-amino-4-thiophen-2-ylthiophene-3- carboxylate (N06131b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening)

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