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- ChemComp-XT2: (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,... -

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Basic information

EntryDatabase: PDB chemical components / ID: XT2
NameName: (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(
Synonyms: DINOPHYSISTOXIN-2

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Chemical information

Composition
Formula: C44H68O13 / Number of atoms: 125 / Formula weight: 805.003 / Formal charge: 0
Others

3k7w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XT2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K7W
History
Create componentOct 22, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 11.02O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)\C(=C)C(OC3CC2)C(O)CC(C)C5OC4(OCCCC4C)CCC5)CC6)C)C(O)CC7
CACTVS 3.352C[CH](C[CH](O)[CH]1O[CH]2CC[C]3(CC[CH](O3)C=C[CH](C)[CH]4CC(=C[C]5(O[CH](CC[CH]5O)C[C](C)(O)C(O)=O)O4)C)O[CH]2[CH](O)C1=C)[CH]6CCC[C]7(OCCC[CH]7C)O6
OpenEye OEToolkits 1.7.0CC1CCCOC12CCCC(O2)C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O

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SMILES CANONICAL

CACTVS 3.352C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@@H](CC[C@H]5O)C[C@@](C)(O)C(O)=O)O4)C)O[C@H]2[C@H](O)C1=C)[C@@H]6CCC[C@@]7(OCCC[C@@H]7C)O6
OpenEye OEToolkits 1.7.0C[C@H]1CCCO[C@@]12CCC[C@H](O2)[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O

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InChI

InChI 1.03InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+/t26-,27+,28+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,41-,42-,43-,44-/m1/s1

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InChIKey

InChI 1.03BRFKTXCAUCYQBT-AKHROESGSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid
OpenEye OEToolkits 1.6.1(2R)-3-[(2S,5R,6R,8S)-8-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-3k7w:
Protein phosphatase 2A core complex bound to dinophysistoxin-2

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