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- ChemComp-EQN: 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: EQN
NameName: 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid

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Chemical information

Composition
Formula: C22H25NO3 / Number of atoms: 51 / Formula weight: 351.439 / Formal charge: 0
Others

3kmr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EQN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KMR
History
Create componentNov 13, 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

CACTVS 3.352CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.7.0CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)(C)C)C

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SMILES CANONICAL

CACTVS 3.352CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.7.0CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)(C)C)C

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InChI

InChI 1.03InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)

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InChIKey

InChI 1.03SZWKGOZKRMMLAJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.14-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonylamino]benzoic acid

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PDB entries

Showing all 5 items

PDB-3kmr:
Crystal structure of RARalpha ligand binding domain in complex with an agonist ligand (Am580) and a coactivator fragment

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

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

PDB-9gfe:
hRAR LBD protein in complex with AM580 agonist ligand and a stapled peptide

PDB-9gfi:
hRAR alpha LBD-AM580 complex with staple peptide

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