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- ChemComp-80N: (1R,2E,6E,9E)-2,5,5,9-tetramethylcycloundeca-2,6,9-trien-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: 80N
NameName: (1R,2E,6E,9E)-2,5,5,9-tetramethylcycloundeca-2,6,9-trien-1-ol

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Chemical information

Composition
Formula: C15H24O / Number of atoms: 40 / Formula weight: 220.35 / Formal charge: 0
Others

7x2x

Type: non-polymer / PDB classification: HETAIN / Three letter code: 80N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X2X
History
Create componentMar 2, 2022
Initial releaseApr 5, 2023
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=CC[CH](O)C(=CCC(C)(C)C=CC1)C
OpenEye OEToolkits 2.0.7CC1=CCC(C(=CCC(C=CC1)(C)C)C)O

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SMILES CANONICAL

CACTVS 3.385C\C1=C/C[C@@H](O)\C(=C\CC(C)(C)/C=C/C1)C
OpenEye OEToolkits 2.0.7C/C/1=C\C[C@H](/C(=C/CC(/C=C/C1)(C)C)/C)O

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InChI

InChI 1.03InChI=1S/C15H24O/c1-12-6-5-10-15(3,4)11-9-13(2)14(16)8-7-12/h5,7,9-10,14,16H,6,8,11H2,1-4H3/b10-5+,12-7+,13-9+/t14-/m1/s1

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InChIKey

InChI 1.03BKFWFEFTVNGGAQ-YKRGQYNGSA-N

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PDB entries

Showing all 1 items

PDB-7x2x:
Crystal Structure of hetero-Diels-Alderase PycR1 in complex with 10-hydroxy-8E-humulene

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