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- ChemComp-SIT: De-acetylated Fusicoccin -

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Basic information

EntryDatabase: PDB chemical components / ID: SIT
NameName: De-acetylated Fusicoccin
Synonyms: [(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl) ...Synonyms: [(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl] ethanoate

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Chemical information

Composition
Formula: C34H54O11 / Number of atoms: 99 / Formula weight: 638.786 / Formal charge: 0
Others

8bzd

Type: non-polymer / PDB classification: HETAIN / Three letter code: SIT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BZD
History
Create componentDec 15, 2022
Initial releaseDec 27, 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 3.385COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)COC(C)=O
OpenEye OEToolkits 2.0.7CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)O)O)C(C)COC(=O)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](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C@H](C)COC(C)=O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O)[C@H](C)COC(=O)C)O)C)COC

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InChI

InChI 1.06InChI=1S/C34H54O11/c1-9-33(5,6)43-16-24-28(38)29(39)30(40)32(44-24)45-31-26-22(17(2)14-42-19(4)35)12-25(36)34(26,7)13-23-20(15-41-8)10-11-21(23)18(3)27(31)37/h9,13,17-18,20-21,24-25,27-32,36-40H,1,10-12,14-16H2,2-8H3/b23-13-/t17-,18-,20-,21+,24-,25+,27-,28-,29+,30-,31-,32-,34+/m1/s1

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InChIKey

InChI 1.06IEYDDQSCFAJEQD-AHQPFIERSA-N

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PDB entries

Showing all 3 items

PDB-8bzd:
deAc-FC stabilizer of 14-3-3 and ERalpha

PDB-8c42:
Ternary structure of 14-3-3sigma, PKA-responsive ERa phosphopeptide and Fusicoccin-A

PDB-8c43:
Ternary structure of 14-3-3sigma, strep-tagged PKA-responsive ERa phosphopeptide, and Fusicoccin-A.

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