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- ChemComp-CZQ: 2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: CZQ
NameName: 2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone

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Chemical information

Composition
Formula: C21H28F2N2O5 / Number of atoms: 58 / Formula weight: 426.454 / Formal charge: 0
Others

6f8u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CZQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F8U
History
Create componentDec 13, 2017
Initial releaseMay 16, 2018
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 3.385C[CH]1CN(C[CH](C)O1)C(=O)CON=Cc2ccc(OC(F)F)c(OC3CCCC3)c2
OpenEye OEToolkits 2.0.6CC1CN(CC(O1)C)C(=O)CON=Cc2ccc(c(c2)OC3CCCC3)OC(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(C[C@@H](C)O1)C(=O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2
OpenEye OEToolkits 2.0.6C[C@@H]1CN(C[C@H](O1)C)C(=O)CO/N=C/c2ccc(c(c2)OC3CCCC3)OC(F)F

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InChI

InChI 1.03InChI=1S/C21H28F2N2O5/c1-14-11-25(12-15(2)28-14)20(26)13-27-24-10-16-7-8-18(30-21(22)23)19(9-16)29-17-5-3-4-6-17/h7-10,14-15,17,21H,3-6,11-13H2,1-2H3/b24-10+/t14-,15-/m1/s1

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InChIKey

InChI 1.03YRGXPDDUADZCCU-BAMVQPFASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone

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PDB entries

Showing all 1 items

PDB-6f8u:
Crystal structure of the PDE4D catalytic domain in complex with GEBR-20b

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