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- ChemComp-CEK: (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-naphthylmet... -

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Basic information

EntryDatabase: PDB chemical components / ID: CEK
NameName: (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-naphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
Synonyms: (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(naphthalen-1-ylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carbox

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Chemical information

Composition
Formula: C28H23NO7 / Number of atoms: 59 / Formula weight: 485.485 / Formal charge: 0
Others

3lmp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CEK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LMP
History
Create componentFeb 16, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.352COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C]23C)O)c1C(=O)NCc4cccc5ccccc45
OpenEye OEToolkits 1.7.0CC(=O)C1=C(C=C2C(C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cccc5c4cccc5)OC)O)C)O

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SMILES CANONICAL

CACTVS 3.352COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C@@]23C)O)c1C(=O)NCc4cccc5ccccc45
OpenEye OEToolkits 1.7.0CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cccc5c4cccc5)OC)O)C)O

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InChI

InChI 1.03InChI=1S/C28H23NO7/c1-14(30)22-18(31)12-21-28(2,26(22)33)24-19(32)11-20(35-3)23(25(24)36-21)27(34)29-13-16-9-6-8-15-7-4-5-10-17(15)16/h4-12,31-32H,13H2,1-3H3,(H,29,34)/t28-/m1/s1

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InChIKey

InChI 1.03GHOGOLYMMHFNIT-MUUNZHRXSA-N

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PDB entries

Showing all 1 items

PDB-3lmp:
Crystal structure of the PPARgamma-LBD complexed with a cercosporamide derivative modulator

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