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- ChemComp-37G: 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 37G
NameName: 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid

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Chemical information

Composition
Formula: C28H22Cl2N2O4 / Number of atoms: 58 / Formula weight: 521.391 / Formal charge: 0
Others

3ruu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 37G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RUU
History
Create componentMay 10, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=C(O)c2c1ccc(cc1nc2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
CACTVS 3.370CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c([nH]cc4C(O)=O)c3)c5c(Cl)cccc5Cl
OpenEye OEToolkits 1.7.2CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)[nH]cc5C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c([nH]cc4C(O)=O)c3)c5c(Cl)cccc5Cl
OpenEye OEToolkits 1.7.2CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)[nH]cc5C(=O)O

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InChI

InChI 1.03InChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34)

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InChIKey

InChI 1.03MUZVVRUJHSGOMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid
OpenEye OEToolkits 1.7.26-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1H-indole-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3ruu:
FXR with SRC1 and GSK237

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