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- ChemComp-072: (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OXO-5-THIAZO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 072
NameName: (+/-)(2S,5S)-3-(4-(4-carboxyphenyl)butyl)-2-heptyl-4-oxo-5-thiazolidine
Synonyms: THIAZOLIDINONE; GW0072

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Chemical information

Composition
Formula: C37H46N2O4S / Number of atoms: 90 / Formula weight: 614.837 / Formal charge: 0
Others

4prg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 72 / Model coordinates PDB-ID: 4PRG
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04O=C(O)c1ccc(cc1)CCCCN2C(=O)C(SC2CCCCCCC)CC(=O)N(Cc3ccccc3)Cc4ccccc4
CACTVS 3.341CCCCCCC[CH]1S[CH](CC(=O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCC1N(C(=O)C(S1)CC(=O)N(Cc2ccccc2)Cc3ccccc3)CCCCc4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCC[C@@H]1S[C@@H](CC(=O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCCC[C@H]1N(C(=O)[C@@H](S1)CC(=O)N(Cc2ccccc2)Cc3ccccc3)CCCCc4ccc(cc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C37H46N2O4S/c1-2-3-4-5-12-20-35-39(25-14-13-15-29-21-23-32(24-22-29)37(42)43)36(41)33(44-35)26-34(40)38(27-30-16-8-6-9-17-30)28-31-18-10-7-11-19-31/h6-11,16-19,21-24,33,35H,2-5,12-15,20,25-28H2,1H3,(H,42,43)/t33-,35-/m0/s1

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InChIKey

InChI 1.03GHJJBEKMPCOSRH-LRHLLKFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(4-{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl}butyl)benzoic acid
OpenEye OEToolkits 1.5.04-[4-[(2S,5S)-5-[2-(bis(phenylmethyl)amino)-2-oxo-ethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4prg:
0072 PARTIAL AGONIST PPAR GAMMA COCRYSTAL

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