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- ChemComp-U4F: 15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0... -

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Basic information

EntryDatabase: PDB chemical components / ID: U4F
NameName: 15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

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Chemical information

Composition
Formula: C23H20N2O3 / Number of atoms: 48 / Formula weight: 372.417 / Formal charge: 0
Others

8cb0

Type: non-polymer / PDB classification: HETAIN / Three letter code: U4F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CB0
History
Create componentJan 24, 2023
Modify aromatic flagJan 26, 2023
Initial releaseSep 27, 2023
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385O=C1c2ccccc2c3cc(nc4cccc1c34)N5CCC6(CC5)OCCO6
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3cc(nc4c3c(ccc4)C2=O)N5CCC6(CC5)OCCO6

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SMILES CANONICAL

CACTVS 3.385O=C1c2ccccc2c3cc(nc4cccc1c34)N5CCC6(CC5)OCCO6
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3cc(nc4c3c(ccc4)C2=O)N5CCC6(CC5)OCCO6

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InChI

InChI 1.06InChI=1S/C23H20N2O3/c26-22-16-5-2-1-4-15(16)18-14-20(24-19-7-3-6-17(22)21(18)19)25-10-8-23(9-11-25)27-12-13-28-23/h1-7,14H,8-13H2

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InChIKey

InChI 1.06WRRCVQZTYRSVQE-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8cak:
Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with M41

PDB-8cb0:
Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with M41 and NADP+

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