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- ChemComp-T0C: (2~{R})-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxidanyl-3-phenyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: T0C
NameName: (2~{R})-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxidanyl-3-phenyl-2~{H}-furan-5-one

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Chemical information

Composition
Formula: C27H20O4 / Number of atoms: 51 / Formula weight: 408.445 / Formal charge: 0
Others

8c0c

Type: non-polymer / PDB classification: HETAIN / Three letter code: T0C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C0C
History
Create componentDec 20, 2022
Initial releaseApr 26, 2023
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 3.385OC1=C([CH](OC1=O)c2ccc(OCc3cccc4ccccc34)cc2)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=C(C(=O)OC2c3ccc(cc3)OCc4cccc5c4cccc5)O

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SMILES CANONICAL

CACTVS 3.385OC1=C([C@H](OC1=O)c2ccc(OCc3cccc4ccccc34)cc2)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=C(C(=O)O[C@@H]2c3ccc(cc3)OCc4cccc5c4cccc5)O

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InChI

InChI 1.06InChI=1S/C27H20O4/c28-25-24(19-8-2-1-3-9-19)26(31-27(25)29)20-13-15-22(16-14-20)30-17-21-11-6-10-18-7-4-5-12-23(18)21/h1-16,26,28H,17H2/t26-/m1/s1

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InChIKey

InChI 1.06TUGRJQUAOWPYSJ-AREMUKBSSA-N

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PDB entries

Showing all 1 items

PDB-8c0c:
X-ray crystal structure of PPAR gamma ligand binding domain in complex with CZ46

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