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- ChemComp-VDN: 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7... -

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Basic information

EntryDatabase: PDB chemical components / ID: VDN
NameName: 2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-F][1,2,4]triazin-4(1H)-one
Synonyms: VARDENAFIL, LEVITRA

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Chemical information

Composition
Formula: C23H32N6O4S / Number of atoms: 66 / Formula weight: 488.603 / Formal charge: 0
Others

1uho

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VDN / Model coordinates PDB-ID: 1UHO
History
Create componentJul 10, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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=C2N=C(Nn1c(nc(c12)C)CCC)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4
CACTVS 3.341CCCc1nc(C)c2n1NC(=NC2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4
OpenEye OEToolkits 1.5.0CCCc1nc(c2n1NC(=NC2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C

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SMILES CANONICAL

CACTVS 3.341CCCc1nc(C)c2n1NC(=NC2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4
OpenEye OEToolkits 1.5.0CCCc1nc(c2n1NC(=NC2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C

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InChI

InChI 1.03InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)

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InChIKey

InChI 1.03SECKRCOLJRRGGV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one
OpenEye OEToolkits 1.5.02-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one

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PDB entries

Showing all 5 items

PDB-1uho:
Crystal structure of Human Phosphodiesterase 5 complexed with Vardenafil(Levitra)

PDB-1xot:
Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Vardenafil

PDB-1xp0:
Catalytic Domain Of Human Phosphodiesterase 5A In Complex With Vardenafil

PDB-3b2r:
Crystal Structure of PDE5A1 catalytic domain in complex with Vardenafil

PDB-7jsn:
Structure of the Visual Signaling Complex between Transducin and Phosphodiesterase 6

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