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- ChemComp-FC7: Fusicoccin A-THF -

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Basic information

EntryDatabase: PDB chemical components / ID: FC7
NameName: Fusicoccin A-thf
Synonyms: (1S,3aS,4R,5R,6R,7aS,10aS,10bR)-5-hydroxy-1-(methoxymethyl)-4,10b-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,7a,8,9,10a,10b-dodecahydrocyclopenta[4',5']cycloocta[1',2':4,5]cyclopenta[1,2-b] ...Synonyms: (1S,3aS,4R,5R,6R,7aS,10aS,10bR)-5-hydroxy-1-(methoxymethyl)-4,10b-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,7a,8,9,10a,10b-dodecahydrocyclopenta[4',5']cycloocta[1',2':4,5]cyclopenta[1,2-b]furan-6-yl 4,6-O-(1-methylethylidene)-alpha-D-glucopyranoside

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Chemical information

Composition
Formula: C32H50O9 / Number of atoms: 91 / Formula weight: 578.734 / Formal charge: 0
Others

3smn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FC7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SMN
History
Create componentJul 6, 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 12.01O5C(OC4C2=C(C(C)C)C1CCOC1C2(C=C3C(COC)CCC3C(C)C4O)C)C(O)C(O)C6OC(OCC56)(C)C
CACTVS 3.370COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[CH]3O)C5=C(C(C)C)[CH]6CCO[CH]6[C]5(C)C=C12
OpenEye OEToolkits 1.7.2CC1C2CCC(C2=CC3(C4C(CCO4)C(=C3C(C1O)OC5C(C(C6C(O5)COC(O6)(C)C)O)O)C(C)C)C)COC

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SMILES CANONICAL

CACTVS 3.370COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O)[C@H]3O)C5=C(C(C)C)[C@@H]6CCO[C@@H]6[C@]5(C)\C=C1\2
OpenEye OEToolkits 1.7.2C[C@@H]1[C@@H]2CC[C@@H](C2=C[C@]3([C@@H]4[C@@H](CCO4)C(=C3[C@H]([C@@H]1O)O[C@@H]5[C@@H]([C@H]([C@H]6[C@H](O5)COC(O6)(C)C)O)O)C(C)C)C)COC

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InChI

InChI 1.03InChI=1S/C32H50O9/c1-15(2)22-19-10-11-37-29(19)32(6)12-20-17(13-36-7)8-9-18(20)16(3)24(33)28(23(22)32)40-30-26(35)25(34)27-21(39-30)14-38-31(4,5)41-27/h12,15-19,21,24-30,33-35H,8-11,13-14H2,1-7H3/b20-12-/t16-,17-,18+,19+,21-,24-,25-,26-,27-,28-,29+,30-,32-/m1/s1

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InChIKey

InChI 1.03VVWLHUXTBJWIOB-YGTMNZBKSA-N

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PDB entries

Showing all 3 items

PDB-3smn:
Crystal structure of human 14-3-3 sigma C38N/N166H in complex with task-3 peptide and stabilizer Fusicoccin A-THF

PDB-3spr:
Crystal structure of human 14-3-3 sigma C38V/N166H in complex with TASK-3 peptide and stabilizer FC-THF

PDB-8c0l:
FC-THF stabilizer of 14-3-3 and ERalpha

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