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- ChemComp-O40: 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: O40
NameName: 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid

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Chemical information

Composition
Formula: C23H24F3N3O5 / Number of atoms: 58 / Formula weight: 479.449 / Formal charge: 0
Others

3ipu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O40 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IPU
History
Create componentAug 19, 2009
Modify aromatic flagJun 4, 2011
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 11.02O=C(O)c1ccc(cc1)NC(=O)N(C)CCCOc3ccc2c(onc2C(F)(F)F)c3CCC
CACTVS 3.352CCCc1c(OCCCN(C)C(=O)Nc2ccc(cc2)C(O)=O)ccc3c1onc3C(F)(F)F
OpenEye OEToolkits 1.7.0CCCc1c(ccc2c1onc2C(F)(F)F)OCCCN(C)C(=O)Nc3ccc(cc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.352CCCc1c(OCCCN(C)C(=O)Nc2ccc(cc2)C(O)=O)ccc3c1onc3C(F)(F)F
OpenEye OEToolkits 1.7.0CCCc1c(ccc2c1onc2C(F)(F)F)OCCCN(C)C(=O)Nc3ccc(cc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H24F3N3O5/c1-3-5-16-18(11-10-17-19(16)34-28-20(17)23(24,25)26)33-13-4-12-29(2)22(32)27-15-8-6-14(7-9-15)21(30)31/h6-11H,3-5,12-13H2,1-2H3,(H,27,32)(H,30,31)

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InChIKey

InChI 1.03JBWDFALEPSJCLA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.024-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid
OpenEye OEToolkits 1.6.14-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-3ipu:
X-ray structure of benzisoxazole urea synthetic agonist bound to the LXR-alpha

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