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- ChemComp-B0Y: 5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: B0Y
NameName: 5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide

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Chemical information

Composition
Formula: C12H15N3OS / Number of atoms: 32 / Formula weight: 249.332 / Formal charge: 0
Others

5q27

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B0Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q27
History
Create componentJul 28, 2017
Initial releaseAug 8, 2018
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

CACTVS 3.385CCc1sc(cc1)C(=O)NCc2cnn(C)c2
OpenEye OEToolkits 2.0.6CCc1ccc(s1)C(=O)NCc2cnn(c2)C

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SMILES CANONICAL

CACTVS 3.385CCc1sc(cc1)C(=O)NCc2cnn(C)c2
OpenEye OEToolkits 2.0.6CCc1ccc(s1)C(=O)NCc2cnn(c2)C

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InChI

InChI 1.03InChI=1S/C12H15N3OS/c1-3-10-4-5-11(17-10)12(16)13-6-9-7-14-15(2)8-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,16)

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InChIKey

InChI 1.03IMEUOMKMOTYOQB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide

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PDB entries

Showing all 3 items

PDB-5q27:
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000421a

PDB-5rvx:
PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z804566442

PDB-7gsf:
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000421a

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