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- ChemComp-JN7: 3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: JN7
NameName: 3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate

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Chemical information

Composition
Formula: C22H24N2O5S2 / Number of atoms: 55 / Formula weight: 460.566 / Formal charge: 0
Others

3sl8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JN7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SL8
History
Create componentJul 8, 2011
External linksUniChem / ChemSpider / 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=C(O\C=C)N2Cc1sc(c(c1CC2)C(=O)OC3CCCC3)NC(=O)Cc4sccc4
CACTVS 3.370C=COC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OC4CCCC4
OpenEye OEToolkits 1.7.2C=COC(=O)N1CCc2c(sc(c2C(=O)OC3CCCC3)NC(=O)Cc4cccs4)C1

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SMILES CANONICAL

CACTVS 3.370C=COC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OC4CCCC4
OpenEye OEToolkits 1.7.2C=COC(=O)N1CCc2c(sc(c2C(=O)OC3CCCC3)NC(=O)Cc4cccs4)C1

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InChI

InChI 1.03InChI=1S/C22H24N2O5S2/c1-2-28-22(27)24-10-9-16-17(13-24)31-20(23-18(25)12-15-8-5-11-30-15)19(16)21(26)29-14-6-3-4-7-14/h2,5,8,11,14H,1,3-4,6-7,9-10,12-13H2,(H,23,25)

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InChIKey

InChI 1.03RIZICIJVRFSMJP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
OpenEye OEToolkits 1.7.2O3-cyclopentyl O6-ethenyl 2-(2-thiophen-2-ylethanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

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PDB entries

Showing all 1 items

PDB-3sl8:
Crystal structure of the catalytic domain of PDE4D2 with compound 10o

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