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- ChemComp-JN4: ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: JN4
NameName: ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

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Chemical information

Composition
Formula: C21H21N3O4S / Number of atoms: 50 / Formula weight: 411.474 / Formal charge: 0
Others

3sl4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JN4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SL4
History
Create componentJul 8, 2011
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 12.01O=C(O\C=C)c1c3c(sc1NC(=O)Cc2ccccc2)CN(C(=O)N\C=C)CC3
CACTVS 3.370C=CNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C
OpenEye OEToolkits 1.7.2C=CNC(=O)N1CCc2c(sc(c2C(=O)OC=C)NC(=O)Cc3ccccc3)C1

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SMILES CANONICAL

CACTVS 3.370C=CNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C
OpenEye OEToolkits 1.7.2C=CNC(=O)N1CCc2c(sc(c2C(=O)OC=C)NC(=O)Cc3ccccc3)C1

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InChI

InChI 1.03InChI=1S/C21H21N3O4S/c1-3-22-21(27)24-11-10-15-16(13-24)29-19(18(15)20(26)28-4-2)23-17(25)12-14-8-6-5-7-9-14/h3-9H,1-2,10-13H2,(H,22,27)(H,23,25)

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InChIKey

InChI 1.03WQVFFOUZABKGIL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
OpenEye OEToolkits 1.7.2ethenyl 6-(ethenylcarbamoyl)-2-(2-phenylethanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

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PDB entries

Showing all 1 items

PDB-3sl4:
Crystal structure of the catalytic domain of PDE4D2 with compound 10D

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