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- ChemComp-SJ4: Fusicoccin J-acetonide -

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Basic information

EntryDatabase: PDB chemical components / ID: SJ4
NameName: Fusicoccin J-acetonide
Synonyms: (4~{a}~{R},6~{S},7~{R},8~{R},8~{a}~{S})-6-[[(1~{S},3~{R},4~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}] ...Synonyms: (4~{a}~{R},6~{S},7~{R},8~{R},8~{a}~{S})-6-[[(1~{S},3~{R},4~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradec-6-enyl]oxy]-2,2-dimethyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

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Chemical information

Composition
Formula: C30H50O9 / Number of atoms: 89 / Formula weight: 554.713 / Formal charge: 0
Others

8bzf

Type: non-polymer / PDB classification: HETAIN / Three letter code: SJ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BZF
History
Create componentDec 15, 2022
Modify formulaMay 15, 2023
Initial releaseDec 27, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[CH]3O)C5=C(C[CH](O)[C]5(C)C[CH]12)C(C)C
OpenEye OEToolkits 2.0.7CC1C2CCC(C2CC3(C(CC(=C3C(C1O)OC4C(C(C5C(O4)COC(O5)(C)C)O)O)C(C)C)O)C)COC

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SMILES CANONICAL

CACTVS 3.385COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O)[C@H]3O)C5=C(C[C@H](O)[C@]5(C)C[C@H]12)C(C)C
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]2CC[C@@H]([C@H]2C[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@H]5[C@H](O4)COC(O5)(C)C)O)O)C(C)C)O)C)COC

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InChI

InChI 1.06InChI=1S/C30H50O9/c1-14(2)18-10-21(31)30(6)11-19-16(12-35-7)8-9-17(19)15(3)23(32)27(22(18)30)38-28-25(34)24(33)26-20(37-28)13-36-29(4,5)39-26/h14-17,19-21,23-28,31-34H,8-13H2,1-7H3/t15-,16-,17+,19-,20-,21+,23-,24-,25-,26-,27-,28-,30+/m1/s1

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InChIKey

InChI 1.06FCNSWQFLGXKIIS-QNUBNVCASA-N

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PDB entries

Showing all 1 items

PDB-8bzf:
FC-J acetonide stabilizer of 14-3-3 and ERalpha

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