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- ChemComp-3P4: 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]-3-ETHYL-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3P4
NameName: 5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyvinyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,2,6,7A-tetrahydro-7H-pyrazolo[4,3-D]pyrimidin-7-one
Synonyms: 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3-AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7-ONE

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Chemical information

Composition
Formula: C23H29N6O3 / Number of atoms: 61 / Formula weight: 437.515 / Formal charge: 1
Others

2chm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3P4 / Model coordinates PDB-ID: 2CHM
History
Create componentMar 15, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04O=C2c3n[n+](c(c3N=C(c1cc(C(\O)=C)cnc1OCC\C=C)N2)CC)C4CN(CC)C4
CACTVS 3.341CCN1CC(C1)[n+]2[nH]c3C(=O)NC(=Nc3c2CC)c4cc(cnc4OCCC=C)C(O)=C
OpenEye OEToolkits 1.5.0CCc1c2c([nH][n+]1C3CN(C3)CC)C(=O)NC(=N2)c4cc(cnc4OCCC=C)C(=C)O

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SMILES CANONICAL

CACTVS 3.341CCN1CC(C1)[n+]2[nH]c3C(=O)NC(=Nc3c2CC)c4cc(cnc4OCCC=C)C(O)=C
OpenEye OEToolkits 1.5.0CCc1c2c([nH][n+]1C3CN(C3)CC)C(=O)NC(=N2)c4cc(cnc4OCCC=C)C(=C)O

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InChI

InChI 1.03InChI=1S/C23H28N6O3/c1-5-8-9-32-23-17(10-15(11-24-23)14(4)30)21-25-19-18(6-2)29(16-12-28(7-3)13-16)27-20(19)22(31)26-21/h5,10-11,16H,1,4,6-9,12-13H2,2-3H3,(H2,25,26,30,31)/p+1

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InChIKey

InChI 1.03XQNNCUVRTZCFFZ-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.045-[2-(but-3-en-1-yloxy)-5-(1-hydroxyethenyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-2-ium
OpenEye OEToolkits 1.5.05-[2-but-3-enoxy-5-(1-hydroxyethenyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,6-dihydropyrazolo[3,4-e]pyrimidin-2-ium-7-one

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PDB entries

Showing all 1 items

PDB-2chm:
Crystal structure of N2 substituted pyrazolo pyrimidinones - a flipped binding mode in PDE5

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