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- ChemComp-DRH: (2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-M... -

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Basic information

EntryDatabase: PDB chemical components / ID: DRH
NameName: (2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylbutanoic acid

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Chemical information

Composition
Formula: C27H36N2O4 / Number of atoms: 69 / Formula weight: 452.586 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DRH
History
Create componentAug 23, 2006
Modify descriptorJun 4, 2011
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)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC
CACTVS 3.341CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
OpenEye OEToolkits 1.5.0CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2nc3ccccc3o2

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SMILES CANONICAL

CACTVS 3.341CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
OpenEye OEToolkits 1.5.0CCCCCCC[N@@](CCc1ccc(cc1)O[C@@](C)(CC)C(=O)O)c2nc3ccccc3o2

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InChI

InChI 1.03InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m0/s1

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InChIKey

InChI 1.03QPKIEBNVIOELIR-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylbutanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-[4-[2-(1,3-benzoxazol-2-yl-heptyl-amino)ethyl]phenoxy]-2-methyl-butanoic acid

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PDB entries

Showing all 2 items

PDB-2i4p:
Crystal structure of the complex between PPARgamma and the partial agonist LT127 (ureidofibrate derivative). Structure obtained from crystals of the apo-form soaked for 30 days.

PDB-2i4z:
Crystal structure of the complex between PPARgamma and the partial agonist LT127 (ureidofibrate derivative). This structure has been obtained from crystals soaked for 6 hours.

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