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- ChemComp-SXF: [(1~{S},3~{R},4~{S},5~{R},6~{R},8~{R},10~{S},23~{R},24~{R},25~{R}... -

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Basic information

EntryDatabase: PDB chemical components / ID: SXF
NameName: [(1~{S},3~{R},4~{S},5~{R},6~{R},8~{R},10~{S},23~{R},24~{R},25~{R},26~{R})-5-acetyloxy-6-methyl-4,26-bis(oxidanyl)-17,20-bis(oxidanylidene)-10-pentyl-24-[(~{E})-3-phenylprop-2-enoyl]oxy- ...Name: [(1~{S},3~{R},4~{S},5~{R},6~{R},8~{R},10~{S},23~{R},24~{R},25~{R},26~{R})-5-acetyloxy-6-methyl-4,26-bis(oxidanyl)-17,20-bis(oxidanylidene)-10-pentyl-24-[(~{E})-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl] (~{E})-2-methylbut-2-enoate
Synonyms: Ipomoeassin F

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Chemical information

Composition
Formula: C44H62O15 / Number of atoms: 121 / Formula weight: 830.954 / Formal charge: 0
Others

8do1

Type: non-polymer / PDB classification: HETAIN / Three letter code: SXF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DO1
History
Create componentJul 13, 2022
Initial releaseMay 24, 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

ACDLabs 12.01C\C=C(/C)C(=O)OC1C(OC(=O)/C=C/c2ccccc2)C2COC(=O)CCC(=O)CCCCCCC(CCCCC)OC3OC(C)C(OC(C)=O)C(O)C3OC(O2)C1O
CACTVS 3.385CCCCC[CH]1CCCCCCC(=O)CCC(=O)OC[CH]2O[CH](O[CH]3[CH](O)[CH](OC(C)=O)[CH](C)O[CH]3O1)[CH](O)[CH](OC(=O)C(C)=CC)[CH]2OC(=O)C=Cc4ccccc4
OpenEye OEToolkits 2.0.7CCCCCC1CCCCCCC(=O)CCC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3O1)C)OC(=O)C)O)O)OC(=O)C(=CC)C)OC(=O)C=Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CCCCC[C@H]1CCCCCCC(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O[C@H]3O1)[C@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]2OC(=O)/C=C/c4ccccc4
OpenEye OEToolkits 2.0.7CCCCC[C@H]1CCCCCCC(=O)CCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O1)C)OC(=O)C)O)O)OC(=O)/C(=C/C)/C)OC(=O)/C=C/c4ccccc4

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InChI

InChI 1.06InChI=1S/C44H62O15/c1-6-8-12-20-32-21-16-10-9-15-19-31(46)23-25-34(47)52-26-33-39(57-35(48)24-22-30-17-13-11-14-18-30)40(58-42(51)27(3)7-2)37(50)43(56-33)59-41-36(49)38(54-29(5)45)28(4)53-44(41)55-32/h7,11,13-14,17-18,22,24,28,32-33,36-41,43-44,49-50H,6,8-10,12,15-16,19-21,23,25-26H2,1-5H3/b24-22+,27-7+/t28-,32+,33-,36+,37-,38+,39-,40-,41-,43+,44+/m1/s1

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InChIKey

InChI 1.06MNCQJKBLIYSVOV-OLIVZKOESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-(acetyloxy)-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-{[(2E)-3-phenylprop-2-enoyl]oxy}-2,7,9,21,27-pentaoxatricyclo[21.3.1.0~3,8~]heptacosan-25-yl (2E)-2-methylbut-2-enoate (non-preferred name)
OpenEye OEToolkits 2.0.7[(1~{S},3~{R},4~{S},5~{R},6~{R},8~{R},10~{S},23~{R},24~{R},25~{R},26~{R})-5-acetyloxy-6-methyl-4,26-bis(oxidanyl)-17,20-bis(oxidanylidene)-10-pentyl-24-[(~{E})-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl] (~{E})-2-methylbut-2-enoate

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PDB entries

Showing all 1 items

PDB-8do1:
Cryo-EM structure of the human Sec61 complex inhibited by ipomoeassin F

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