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- ChemComp-U4O: [4-[[(4~{E})-4-(furan-2-ylmethylidene)-2,3-dihydro-1~{H}-acridin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U4O
NameName: [4-[[(4~{E})-4-(furan-2-ylmethylidene)-2,3-dihydro-1~{H}-acridin-9-yl]carbonyl]piperazin-1-yl]-pyridin-2-yl-methanone

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Chemical information

Composition
Formula: C29H26N4O3 / Number of atoms: 62 / Formula weight: 478.542 / Formal charge: 0
Others

8cap

Type: non-polymer / PDB classification: HETAIN / Three letter code: U4O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CAP
History
Create componentJan 24, 2023
Initial releaseSep 27, 2023
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

CACTVS 3.385O=C(N1CCN(CC1)C(=O)c2c3CCCC(=Cc4occc4)c3nc5ccccc25)c6ccccn6
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c3c(n2)C(=Cc4ccco4)CCC3)C(=O)N5CCN(CC5)C(=O)c6ccccn6

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SMILES CANONICAL

CACTVS 3.385O=C(N1CCN(CC1)C(=O)c2c3CCC\C(=C/c4occc4)c3nc5ccccc25)c6ccccn6
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c3c(n2)/C(=C/c4ccco4)/CCC3)C(=O)N5CCN(CC5)C(=O)c6ccccn6

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InChI

InChI 1.06InChI=1S/C29H26N4O3/c34-28(25-12-3-4-13-30-25)32-14-16-33(17-15-32)29(35)26-22-9-1-2-11-24(22)31-27-20(7-5-10-23(26)27)19-21-8-6-18-36-21/h1-4,6,8-9,11-13,18-19H,5,7,10,14-17H2/b20-19+

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InChIKey

InChI 1.06PINFHQOHENYZDE-FMQUCBEESA-N

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PDB entries

Showing all 1 items

PDB-8cap:
Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with CB28

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