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- ChemComp-ZUD: Udenafil -

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Basic information

EntryDatabase: PDB chemical components / ID: ZUD
NameName: Udenafil
Synonyms: (3P)-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-4-propoxybenzene-1-sulfonamide

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Chemical information

Composition
Formula: C25H36N6O4S / Number of atoms: 72 / Formula weight: 516.656 / Formal charge: 0
Others

8ugb

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZUD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8UGB
History
Create componentOct 6, 2023
Initial releaseJan 17, 2024
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 12.01CN1CCCC1CCNS(=O)(=O)c1cc(C2=NC(=O)c3c(N2)c(nn3C)CCC)c(OCCC)cc1
CACTVS 3.385CCCOc1ccc(cc1C2=NC(=O)c3n(C)nc(CCC)c3N2)[S](=O)(=O)NCC[CH]4CCCN4C
OpenEye OEToolkits 2.0.7CCCc1c2c(n(n1)C)C(=O)N=C(N2)c3cc(ccc3OCCC)S(=O)(=O)NCCC4CCCN4C

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SMILES CANONICAL

CACTVS 3.385CCCOc1ccc(cc1C2=NC(=O)c3n(C)nc(CCC)c3N2)[S](=O)(=O)NCC[C@H]4CCCN4C
OpenEye OEToolkits 2.0.7CCCc1c2c(n(n1)C)C(=O)N=C(N2)c3cc(ccc3OCCC)S(=O)(=O)NCC[C@H]4CCCN4C

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InChI

InChI 1.06InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)/t17-/m1/s1

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InChIKey

InChI 1.06IYFNEFQTYQPVOC-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3P)-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-4-propoxybenzene-1-sulfonamide
OpenEye OEToolkits 2.0.73-(1-methyl-7-oxidanylidene-3-propyl-4~{H}-pyrazolo[4,3-d]pyrimidin-5-yl)-~{N}-[2-[(2~{R})-1-methylpyrrolidin-2-yl]ethyl]-4-propoxy-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-8ugb:
Cryo-EM structure of bovine phosphodiesterase 6 bound to udenafil

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