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- ChemComp-451: N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexa... -

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Basic information

EntryDatabase: PDB chemical components / ID: 451
NameName: N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide
Synonyms: N-(Dibenzo-18-crown-6-ether)-acetamide

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Chemical information

Composition
Formula: C22H27NO7 / Number of atoms: 57 / Formula weight: 417.452 / Formal charge: 0
Others

3fyx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 451 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FYX
History
Create componentJan 28, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(Nc2ccc1OCCOCCOc3ccccc3OCCOCCOc1c2)C
CACTVS 3.341CC(=O)Nc1ccc2OCCOCCOc3ccccc3OCCOCCOc2c1
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc2c(c1)OCCOCCOc3ccccc3OCCOCCO2

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SMILES CANONICAL

CACTVS 3.341CC(=O)Nc1ccc2OCCOCCOc3ccccc3OCCOCCOc2c1
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc2c(c1)OCCOCCOc3ccccc3OCCOCCO2

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InChI

InChI 1.03InChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)

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InChIKey

InChI 1.03YHKGWOJTUMJPNW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3fyx:
The Structure of OmpF porin with a synthetic dibenzo-18-crown-6 as modulator

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