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- ChemComp-SJA: Amorphadiene -

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Basic information

EntryDatabase: PDB chemical components / ID: SJA
NameName: Amorphadiene
Synonyms: (1~{R},4~{R},4~{a}~{S},8~{a}~{R})-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalene

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Chemical information

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

6w30

Type: non-polymer / PDB classification: HETAIN / Three letter code: SJA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W30
History
Create componentMar 9, 2020
Modify synonymsMar 13, 2021
Initial releaseMay 26, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / KEGG_Ligand / LipidMaps / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / 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 3.385C[CH]1CC[CH]([CH]2C=C(C)CC[CH]12)C(C)=C
OpenEye OEToolkits 2.0.7CC1CCC(C2C1CCC(=C2)C)C(=C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(C)=C
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C

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InChI

InChI 1.03InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1

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InChIKey

InChI 1.03HMTAHNDPLDKYJT-CBBWQLFWSA-N

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PDB entries

Showing all 1 items

PDB-6w30:
Protein Tyrosine Phosphatase 1B Bound to Amorphadiene

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