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- ChemComp-VIA: 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VIA
NameName: 5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-D]pyrimidin-7-one
Synonyms: SILDENAFIL; VIAGRA

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Chemical information

Composition
Formula: C22H30N6O4S / Number of atoms: 63 / Formula weight: 474.576 / Formal charge: 0
Others

1udt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VIA / Model coordinates PDB-ID: 1UDT
History
Create componentMay 7, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsDec 17, 2019
Modify synonymsJan 26, 2020
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 10.04O=S(=O)(N1CCN(C)CC1)c4cc(C2=Nc3c(C(=O)N2)n(nc3CCC)C)c(OCC)cc4
CACTVS 3.341CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4
OpenEye OEToolkits 1.5.0CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.341CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4
OpenEye OEToolkits 1.5.0CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

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InChIKey

InChI 1.03BNRNXUUZRGQAQC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
OpenEye OEToolkits 1.5.05-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-1-methyl-3-propyl-6H-pyrazolo[5,4-e]pyrimidin-7-one

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PDB entries

Showing all 5 items

PDB-1tbf:
Catalytic Domain Of Human Phosphodiesterase 5A in Complex with Sildenafil

PDB-1udt:
Crystal structure of Human Phosphodiesterase 5 complexed with Sildenafil(Viagra)

PDB-1xos:
Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Sildenafil

PDB-2h42:
Crystal structure of PDE5 in complex with sildenafil

PDB-3jwq:
Crystal structure of chimeric PDE5/PDE6 catalytic domain complexed with sildenafil

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