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- ChemComp-5LO: 4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5LO
NameName: 4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid

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Chemical information

Composition
Formula: C26H30O3 / Number of atoms: 59 / Formula weight: 390.515 / Formal charge: 0
Others

5ec9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5LO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EC9
History
Create componentOct 20, 2015
Initial releaseMar 9, 2016
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 3.385CC1(C)CCC(C)(C)c2cc3c(O[CH]4CCC[C]34c5ccc(cc5)C(O)=O)cc12
OpenEye OEToolkits 2.0.4CC1(CCC(c2c1cc3c(c2)OC4C3(CCC4)c5ccc(cc5)C(=O)O)(C)C)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CCC(C)(C)c2cc3c(O[C@@H]4CCC[C@]34c5ccc(cc5)C(O)=O)cc12
OpenEye OEToolkits 2.0.4CC1(CCC(c2c1cc3c(c2)O[C@H]4[C@@]3(CCC4)c5ccc(cc5)C(=O)O)(C)C)C

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InChI

InChI 1.03InChI=1S/C26H30O3/c1-24(2)12-13-25(3,4)19-15-21-20(14-18(19)24)26(11-5-6-22(26)29-21)17-9-7-16(8-10-17)23(27)28/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,27,28)/t22-,26+/m1/s1

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InChIKey

InChI 1.03PLLRIXHLFVZTMU-GJZUVCINSA-N

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PDB entries

Showing all 1 items

PDB-5ec9:
Retinoic acid receptor alpha in complex with chiral dihydrobenzofuran benzoic acid 9a and a fragment of the coactivator TIF2

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