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- ChemComp-S8Q: 2-[(~{Z})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: S8Q
NameName: 2-[(~{Z})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone

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Chemical information

Composition
Formula: C22H32N2O5 / Number of atoms: 61 / Formula weight: 404.5 / Formal charge: 0
Others

7ay6

Type: non-polymer / PDB classification: HETAIN / Three letter code: S8Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AY6
History
Create componentNov 11, 2020
Initial releaseJun 30, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385COc1ccc(cc1OC2CCCC2)C(C)=NOCC(=O)N3C[CH](C)O[CH](C)C3
OpenEye OEToolkits 2.0.7CC1CN(CC(O1)C)C(=O)CON=C(C)c2ccc(c(c2)OC3CCCC3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC2CCCC2)\C(C)=N/OCC(=O)N3C[C@H](C)O[C@@H](C)C3
OpenEye OEToolkits 2.0.7C[C@H]1CN(C[C@@H](O1)C)C(=O)CO/N=C(/C)\c2ccc(c(c2)OC3CCCC3)OC

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InChI

InChI 1.03InChI=1S/C22H32N2O5/c1-15-12-24(13-16(2)28-15)22(25)14-27-23-17(3)18-9-10-20(26-4)21(11-18)29-19-7-5-6-8-19/h9-11,15-16,19H,5-8,12-14H2,1-4H3/b23-17-/t15-,16-/m0/s1

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InChIKey

InChI 1.03FNQKMGFRSDCOQF-YOYLNRMTSA-N

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PDB entries

Showing all 1 items

PDB-7ay6:
Crystal structure of the PDE4D catalytic domain in complex with GEBR-41b

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