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- ChemComp-1XH: 2-{[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidenedecahydronaphth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1XH
NameName: 2-{[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dione
Synonyms: Arenarone

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Chemical information

Composition
Formula: C21H28O2 / Number of atoms: 51 / Formula weight: 312.446 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1XH / Ideal coordinates details: Corina
History
Create componentFeb 26, 2014
Other modificationApr 21, 2014
Initial releaseJul 2, 2014
Modify internal typeNov 2, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / NMRShiftDB / PubChem / PubChem_TPharma / 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 12.01O=C1C=C(C(=O)C=C1)CC3(C(CCC2(C(=C)/CCCC23)C)C)C
CACTVS 3.385C[CH]1CC[C]2(C)[CH](CCCC2=C)[C]1(C)CC3=CC(=O)C=CC3=O
OpenEye OEToolkits 1.7.6CC1CCC2(C(C1(C)CC3=CC(=O)C=CC3=O)CCCC2=C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC[C@@]2(C)[C@H](CCCC2=C)[C@@]1(C)CC3=CC(=O)C=CC3=O
OpenEye OEToolkits 1.7.6C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC3=CC(=O)C=CC3=O)CCCC2=C)C

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InChI

InChI 1.03InChI=1S/C21H28O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,15,19H,1,5-7,10-11,13H2,2-4H3/t15-,19+,20-,21+/m1/s1

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InChIKey

InChI 1.03NXIFNLNXFPAWTO-QAJUQPOASA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 1.7.62-[[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione

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PDB entries

Showing all 1 items

PDB-4p0w:
Human farnesyl diphosphate synthase in complex with Arenarone and zoledronate

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