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- ChemComp-SJT: spliceostatin A (form II) -

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Basic information

EntryDatabase: PDB chemical components / ID: SJT
NameName: spliceostatin A (form ii)
Synonyms: [(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3- ...Synonyms: [(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate

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Chemical information

Composition
Formula: C28H45NO8 / Number of atoms: 82 / Formula weight: 523.659 / Formal charge: 0
Others

7b0i

Type: non-polymer / PDB classification: HETAIN / Three letter code: SJT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B0I
History
Create componentNov 20, 2020
Modify synonymsMar 13, 2021
Initial releaseAug 4, 2021
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 3.385CO[C]1(C)C[C](C)(O)[CH](O)[CH](O1)C=CC(C)=CC[CH]2O[CH](C)[CH](C[CH]2C)NC(=O)C=C[CH](C)OC(C)=O
OpenEye OEToolkits 2.0.7CC1CC(C(OC1CC=C(C)C=CC2C(C(CC(O2)(C)OC)(C)O)O)C)NC(=O)C=CC(C)OC(=O)C

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SMILES CANONICAL

CACTVS 3.385CO[C@]1(C)C[C@](C)(O)[C@H](O)[C@H](O1)/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)\C=C/[C@H](C)OC(C)=O
OpenEye OEToolkits 2.0.7C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@](C[C@@](O2)(C)OC)(C)O)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C

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InChI

InChI 1.03InChI=1S/C28H45NO8/c1-17(10-13-24-26(32)27(6,33)16-28(7,34-8)37-24)9-12-23-18(2)15-22(20(4)36-23)29-25(31)14-11-19(3)35-21(5)30/h9-11,13-14,18-20,22-24,26,32-33H,12,15-16H2,1-8H3,(H,29,31)/b13-10+,14-11-,17-9+/t18-,19-,20+,22+,23-,24+,26+,27-,28-/m0/s1

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InChIKey

InChI 1.03KFBJURVXOOMXKK-GSHHMAPISA-N

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PDB entries

Showing all 4 items

PDB-7b0i:
Structure of a minimal SF3B core in complex with spliceostatin A (form II)

PDB-7b9c:
Structure of a minimal SF3B core in complex with spliceostatin A (form I)

PDB-7onb:
Structure of the U2 5' module of the A3'-SSA complex

PDB-7vpx:
The cryo-EM structure of the human pre-A complex

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