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- ChemComp-E80: 6-[ethyl-[3-(2-methylpropoxy)-4-propan-2-yl-phenyl]amino]pyridine... -

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Basic information

EntryDatabase: PDB chemical components / ID: E80
NameName: 6-[ethyl-[3-(2-methylpropoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C21H28N2O3 / Number of atoms: 54 / Formula weight: 356.459 / Formal charge: 0
Others

6lb5

Type: non-polymer / PDB classification: HETAIN / Three letter code: E80 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LB5
History
Create componentNov 19, 2019
Initial releaseNov 18, 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

CACTVS 3.385CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c2ccc(cn2)C(O)=O
OpenEye OEToolkits 2.0.7CCN(c1ccc(c(c1)OCC(C)C)C(C)C)c2ccc(cn2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c2ccc(cn2)C(O)=O
OpenEye OEToolkits 2.0.7CCN(c1ccc(c(c1)OCC(C)C)C(C)C)c2ccc(cn2)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-18(15(4)5)19(11-17)26-13-14(2)3/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)

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InChIKey

InChI 1.03JUCWZKDTWSKUAW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lb5:
Crystal structure of dimeric RXR-LBD complexed with full agonist NEt-3IB and TIF2 co-activator

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