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- ChemComp-EPK: 3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: EPK
NameName: 3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C16H18N4OS / Number of atoms: 40 / Formula weight: 314.405 / Formal charge: 0
Others

4y2b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EPK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y2B
History
Create componentFeb 19, 2015
Initial releaseApr 8, 2015
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=C1c2scc(c2N=C(N1CC)NC(C)C)c3cccnc3
CACTVS 3.385CCN1C(=O)c2scc(c3cccnc3)c2N=C1NC(C)C
OpenEye OEToolkits 1.9.2CCN1C(=O)c2c(c(cs2)c3cccnc3)N=C1NC(C)C

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)c2scc(c3cccnc3)c2N=C1NC(C)C
OpenEye OEToolkits 1.9.2CCN1C(=O)c2c(c(cs2)c3cccnc3)N=C1NC(C)C

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InChI

InChI 1.03InChI=1S/C16H18N4OS/c1-4-20-15(21)14-13(19-16(20)18-10(2)3)12(9-22-14)11-6-5-7-17-8-11/h5-10H,4H2,1-3H3,(H,18,19)

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InChIKey

InChI 1.03TZXUAKHZPAHOMA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.9.23-ethyl-2-(propan-2-ylamino)-7-pyridin-3-yl-thieno[3,2-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-4y2b:
Co-crystal structure of 3-ethyl-2-(isopropylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one bound to PDE7A

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