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- ChemComp-LG2: 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYC... -

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Basic information

EntryDatabase: PDB chemical components / ID: LG2
NameName: 6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C24H29NO2 / Number of atoms: 56 / Formula weight: 363.493 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LG2
History
Create componentMar 23, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / 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 10.04O=C(O)c1cnc(cc1)C4(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC4
CACTVS 3.341Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(O)=O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(=O)O)C(CCC2(C)C)(C)C

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SMILES CANONICAL

CACTVS 3.341Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(O)=O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(=O)O)C(CCC2(C)C)(C)C

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InChI

InChI 1.03InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)

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InChIKey

InChI 1.03SLXTWXQUEZSSTJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid
OpenEye OEToolkits 1.5.06-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid

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PDB entries

Showing all 4 items

PDB-1h9u:
The structure of the human retinoid-X-receptor beta ligand binding domain in complex with the specific synthetic agonist LG100268

PDB-7aos:
crystal structure of the RARalpha/RXRalpha ligand binding domain heterodimer in complex with a fragment of SRC1 coactivator

PDB-7bk4:
Crystal structure of RXRalpha ligand binding domain in complex with a fragment of the TIF2 coactivator

PDB-7pdq:
Crystal structure of a mutated form of RXRalpha ligand binding domain in complex with LG100268 and a coactivator fragment

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