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- ChemComp-EL3: (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: EL3
NameName: (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene
Synonyms: 2,2,3,7R-tetramethyl-1R,8S-tricyclo-[6.2.1.0(4,8)]undec-3-en

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Chemical information

Composition
Formula: C15H24 / Number of atoms: 39 / Formula weight: 204.351 / Formal charge: 0
Others

3el3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EL3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EL3
History
Create componentSep 22, 2008
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04C3(=C1CCC(C12CCC(C2)C3(C)C)C)C
CACTVS 3.341C[CH]1CCC2=C(C)C(C)(C)[CH]3CC[C]12C3
OpenEye OEToolkits 1.5.0CC1CCC2=C(C(C3CCC12C3)(C)C)C

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3
OpenEye OEToolkits 1.5.0C[C@H]1CCC2=C(C([C@H]3CC[C@@]12C3)(C)C)C

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InChI

InChI 1.03InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1

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InChIKey

InChI 1.03CYLSPJUZBPWJGC-ITDIGPHOSA-N

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PDB entries

Showing all 1 items

PDB-3el3:
Distinct Monooxygenase and Farnesene Synthase Active Sites in Cytochrome P450 170A1

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