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- ChemComp-088: 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 088
NameName: 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid

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Chemical information

Composition
Formula: C29H24Cl2N2O4 / Number of atoms: 61 / Formula weight: 535.418 / Formal charge: 0
Others

3hc6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 88 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HC6
History
Create componentMay 6, 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 10.04O=C(O)c1cc(ccc1)Cn5ccc4cc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)ccc45
CACTVS 3.341CC(C)c1onc(c1COc2ccc3n(Cc4cccc(c4)C(O)=O)ccc3c2)c5c(Cl)cccc5Cl
OpenEye OEToolkits 1.5.0CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4c(c3)ccn4Cc5cccc(c5)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)c1onc(c1COc2ccc3n(Cc4cccc(c4)C(O)=O)ccc3c2)c5c(Cl)cccc5Cl
OpenEye OEToolkits 1.5.0CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4c(c3)ccn4Cc5cccc(c5)C(=O)O

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InChI

InChI 1.03InChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)7-4-8-24(26)31)16-36-21-9-10-25-19(14-21)11-12-33(25)15-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)

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InChIKey

InChI 1.03FCSGTZIUJUNGAC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
OpenEye OEToolkits 1.5.03-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-3hc6:
FXR with SRC1 and GSK088

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