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- ChemComp-LO4: Ciglitazone -

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Basic information

EntryDatabase: PDB chemical components / ID: LO4
NameName: Ciglitazone
Synonyms: 5-({4-[(1-methylcyclohexyl)methoxy]phenyl}methyl)-2H-1lambda~4~,3-thiazole-2,4(3H)-dione
Commentmedication*YM

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Chemical information

Composition
Formula: C18H23NO3S / Number of atoms: 46 / Formula weight: 333.445 / Formal charge: 0
Others

6o68

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LO4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O68
History
Create componentMar 6, 2019
Initial releaseNov 6, 2019
Modify synonymsJun 5, 2020
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 12.01c2(OCC1(C)CCCCC1)ccc(cc2)CC=3C(NC(=O)S=3)=O
CACTVS 3.385CC1(CCCCC1)COc2ccc(CC3=[SH]C(=O)NC3=O)cc2
OpenEye OEToolkits 2.0.7CC1(CCCCC1)COc2ccc(cc2)CC3=SC(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.385CC1(CCCCC1)COc2ccc(CC3=[SH]C(=O)NC3=O)cc2
OpenEye OEToolkits 2.0.7CC1(CCCCC1)COc2ccc(cc2)CC3=SC(=O)NC3=O

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InChI

InChI 1.03InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,23H,2-4,9-12H2,1H3,(H,19,20,21)

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InChIKey

InChI 1.03VYHNBSGGAFFFLO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-({4-[(1-methylcyclohexyl)methoxy]phenyl}methyl)-2H-1lambda~4~,3-thiazole-2,4(3H)-dione
OpenEye OEToolkits 2.0.75-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazole-2,4-dione

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PDB entries

Showing all 1 items

PDB-6o68:
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Ciglitazone

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