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- ChemComp-643: 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 643
NameName: 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox
Synonyms: 6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-carboxylic

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Chemical information

Composition
Formula: C29H25Cl2N3O4 / Number of atoms: 63 / Formula weight: 550.432 / Formal charge: 0
Others

3fxv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 643 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FXV
History
Create componentJan 23, 2009
Modify aromatic flagJun 4, 2011
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)c2c1ccc(cc1n(c2)C)c5c(cc(OCc4c(onc4c3c(Cl)cncc3Cl)C(C)C)cc5)C
CACTVS 3.341CC(C)c1onc(c1COc2ccc(c(C)c2)c3ccc4c(c3)n(C)cc4C(O)=O)c5c(Cl)cncc5Cl
OpenEye OEToolkits 1.5.0Cc1cc(ccc1c2ccc3c(c2)n(cc3C(=O)O)C)OCc4c(noc4C(C)C)c5c(cncc5Cl)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)c1onc(c1COc2ccc(c(C)c2)c3ccc4c(c3)n(C)cc4C(O)=O)c5c(Cl)cncc5Cl
OpenEye OEToolkits 1.5.0Cc1cc(ccc1c2ccc3c(c2)n(cc3C(=O)O)C)OCc4c(noc4C(C)C)c5c(cncc5Cl)Cl

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InChI

InChI 1.03InChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)

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InChIKey

InChI 1.03JTRRVYQZHXAOGI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carboxylic acid
OpenEye OEToolkits 1.5.06-[4-[[3-(3,5-dichloropyridin-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methyl-phenyl]-1-methyl-indole-3-carboxylic acid

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PDB entries

Showing all 2 items

PDB-3fxv:
Identification of an N-oxide pyridine GW4064 analogue as a potent FXR agonist

PDB-5q0x:
Ligand binding to FARNESOID-X-RECEPTOR

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