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- ChemComp-5BB: 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5BB
NameName: 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C25H37BrN4O4S / Number of atoms: 72 / Formula weight: 569.555 / Formal charge: 0
Others

4ia0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5BB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IA0
History
Create componentDec 12, 2012
Initial releaseJan 1, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01O=S(=O)(c2cc(C1=NC(=C(Br)C(=O)N1)CCCCCCCC)c(OCC)cc2)N3CCN(C)CC3
CACTVS 3.370CCCCCCCCC1=C(Br)C(=O)NC(=N1)c2cc(ccc2OCC)[S](=O)(=O)N3CCN(C)CC3
OpenEye OEToolkits 1.7.6CCCCCCCCC1=C(C(=O)NC(=N1)c2cc(ccc2OCC)S(=O)(=O)N3CCN(CC3)C)Br

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCC1=C(Br)C(=O)NC(=N1)c2cc(ccc2OCC)[S](=O)(=O)N3CCN(C)CC3
OpenEye OEToolkits 1.7.6CCCCCCCCC1=C(C(=O)NC(=N1)c2cc(ccc2OCC)S(=O)(=O)N3CCN(CC3)C)Br

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InChI

InChI 1.03InChI=1S/C25H37BrN4O4S/c1-4-6-7-8-9-10-11-21-23(26)25(31)28-24(27-21)20-18-19(12-13-22(20)34-5-2)35(32,33)30-16-14-29(3)15-17-30/h12-13,18H,4-11,14-17H2,1-3H3,(H,27,28,31)

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InChIKey

InChI 1.03RHPCTAOHQBBFKL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.65-bromanyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-4-octyl-1H-pyrimidin-6-one

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PDB entries

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PDB-4ia0:
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors

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