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- ChemComp-MC5: (5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: MC5
NameName: (5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione
Synonyms: Netoglitazone

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Chemical information

Composition
Formula: C21H16FNO3S / Number of atoms: 43 / Formula weight: 381.42 / Formal charge: 0
Others

3b0q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MC5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B0Q
History
Create componentJun 22, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 12.01Fc1ccccc1COc3ccc2cc(ccc2c3)CC4SC(=O)NC4=O
CACTVS 3.370Fc1ccccc1COc2ccc3cc(C[CH]4SC(=O)NC4=O)ccc3c2
OpenEye OEToolkits 1.7.2c1ccc(c(c1)COc2ccc3cc(ccc3c2)CC4C(=O)NC(=O)S4)F

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SMILES CANONICAL

CACTVS 3.370Fc1ccccc1COc2ccc3cc(C[C@@H]4SC(=O)NC4=O)ccc3c2
OpenEye OEToolkits 1.7.2c1ccc(c(c1)COc2ccc3cc(ccc3c2)C[C@H]4C(=O)NC(=O)S4)F

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InChI

InChI 1.03InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)/t19-/m0/s1

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InChIKey

InChI 1.03PKWDZWYVIHVNKS-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 1.7.2(5S)-5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-3b0q:
Human PPAR gamma ligand binding domain in complex with MCC555

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