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- ChemComp-CW7: Cotylenin A -

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Basic information

EntryDatabase: PDB chemical components / ID: CW7
NameName: Cotylenin A
Synonyms: (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a- ...Synonyms: (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol

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Chemical information

Composition
Formula: C33H50O11 / Number of atoms: 94 / Formula weight: 622.743 / Formal charge: 0
Others

3smk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CW7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SMK
History
Create componentJul 7, 2011
Other modificationAug 20, 2011
Modify synonymsMar 13, 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

ACDLabs 12.01O4C(C5OC6C(O)C(OC2C1=C(C(C)C)CCC1(C)CC3C(O)(COC)CCC3\C(=C)C2O)OC(C46O5)COC)(C7OC7)C
CACTVS 3.370COC[CH]1O[CH](O[CH]2[CH](O)C(=C)[CH]3CC[C](O)(COC)[CH]3C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH]6O[C]15O[C]6(C)[CH]7CO7
OpenEye OEToolkits 1.7.2CC(C)C1=C2C(C(C(=C)C3CCC(C3CC2(CC1)C)(COC)O)O)OC4C(C5C6(C(O4)COC)OC(O5)C(O6)(C)C7CO7)O

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SMILES CANONICAL

CACTVS 3.370COC[C@H]1O[C@H](O[C@H]2[C@H](O)C(=C)[C@@H]3CC[C@](O)(COC)[C@H]3C[C@@]4(C)CCC(=C24)C(C)C)[C@@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)[C@@H]7CO7
OpenEye OEToolkits 1.7.2CC(C)C1=C2[C@H]([C@@H](C(=C)[C@@H]3CC[C@@]([C@H]3C[C@]2(CC1)C)(COC)O)O)O[C@@H]4[C@H]([C@@H]5[C@]6([C@H](O4)COC)O[C@H](O5)[C@](O6)(C)[C@@H]7CO7)O

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InChI

InChI 1.03InChI=1S/C33H50O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h16,19-22,24-29,34-36H,3,8-15H2,1-2,4-7H3/t19-,20-,21-,22+,24+,25-,26+,27+,28+,29-,30+,31-,32-,33+/m0/s1

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InChIKey

InChI 1.03RDLDGZYPMBFDRW-RCXLAMTFSA-N

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PDB entries

Showing all 1 items

PDB-3smk:
Crystal structure of human 14-3-3 sigma C38V/N166H in complex with TASK-3 peptide and stabilizer Cotylenin A

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