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- ChemComp-5BO: 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxy... -

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Basic information

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

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Chemical information

Composition
Formula: C20H27BrN4O4S / Number of atoms: 57 / Formula weight: 499.422 / Formal charge: 0
Others

3sie

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5BO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SIE
History
Create componentJul 6, 2011
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 12.01O=S(=O)(c2cc(C1=NC(=C(Br)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
CACTVS 3.370CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
OpenEye OEToolkits 1.7.2CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)CC)S(=O)(=O)N3CCN(CC3)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C20H27BrN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)

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InChIKey

InChI 1.03QERPGINNBBVVSA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.25-bromanyl-4-ethyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxy-phenyl]-1H-pyrimidin-6-one

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PDB entries

Showing all 1 items

PDB-3sie:
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors

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