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- ChemComp-5EO: 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5EO
NameName: 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C20H28N4O4S / Number of atoms: 57 / Formula weight: 420.526 / Formal charge: 0
Others

3tse
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5EO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TSE
History
Create componentOct 4, 2011
Initial releaseSep 14, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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=S(=O)(c2cc(C1=NC(=CC(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
CACTVS 3.370CCCOc1ccc(cc1C2=NC(=CC(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
OpenEye OEToolkits 1.7.2CCCOc1ccc(cc1C2=NC(=CC(=O)N2)CC)S(=O)(=O)N3CCN(CC3)C

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SMILES CANONICAL

CACTVS 3.370CCCOc1ccc(cc1C2=NC(=CC(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
OpenEye OEToolkits 1.7.2CCCOc1ccc(cc1C2=NC(=CC(=O)N2)CC)S(=O)(=O)N3CCN(CC3)C

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InChI

InChI 1.03InChI=1S/C20H28N4O4S/c1-4-12-28-18-7-6-16(29(26,27)24-10-8-23(3)9-11-24)14-17(18)20-21-15(5-2)13-19(25)22-20/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,21,22,25)

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InChIKey

InChI 1.03AFKWCGKAOQNLTO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.24-ethyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxy-phenyl]-1H-pyrimidin-6-one

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PDB entries

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PDB-4oex:
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors

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