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- ChemComp-331: (2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETHYL]PHENOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 331
NameName: (2S)-2-(4-[2-(3-[2,4-difluorophenyl]-1-heptylureido)ethyl]phenoxy)-2-methylbutyric acid
Synonyms: GW2331

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Chemical information

Composition
Formula: C27H36F2N2O4 / Number of atoms: 71 / Formula weight: 490.583 / Formal charge: 0
Others

1y0s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 331 / Model coordinates PDB-ID: 1Y0S
History
Create componentNov 24, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / GtoPharmacology / 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

ACDLabs 10.04Fc1ccc(c(F)c1)NC(=O)N(CCCCCCC)CCc2ccc(OC(C(=O)O)(CC)C)cc2
CACTVS 3.341CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F
OpenEye OEToolkits 1.5.0CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)C(=O)Nc2ccc(cc2F)F

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SMILES CANONICAL

CACTVS 3.341CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F
OpenEye OEToolkits 1.5.0CCCCCCCN(CCc1ccc(cc1)O[C@@](C)(CC)C(=O)O)C(=O)Nc2ccc(cc2F)F

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InChI

InChI 1.03InChI=1S/C27H36F2N2O4/c1-4-6-7-8-9-17-31(26(34)30-24-15-12-21(28)19-23(24)29)18-16-20-10-13-22(14-11-20)35-27(3,5-2)25(32)33/h10-15,19H,4-9,16-18H2,1-3H3,(H,30,34)(H,32,33)/t27-/m0/s1

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InChIKey

InChI 1.03VGSJXSLGVQINOL-MHZLTWQESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1y0s:
Crystal structure of PPAR delta complexed with GW2331

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