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- ChemComp-OD8: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R... -

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Basic information

EntryDatabase: PDB chemical components / ID: OD8
NameName: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(me
Synonyms: 16-OMe-Fusicoccin H

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Chemical information

Composition
Formula: C27H48O8 / Number of atoms: 83 / Formula weight: 500.665 / Formal charge: 0
Others

6y6b

Type: non-polymer / PDB classification: HETAIN / Three letter code: OD8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y6B
History
Create componentFeb 27, 2020
Modify synonymsJun 5, 2020
Initial releaseFeb 3, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]4[CH](CC[C]4(C)C[CH]12)C(C)C
OpenEye OEToolkits 2.0.7CC1C2CCC(C2CC3(CCC(C3C(C1O)OC4C(C(C(C(O4)CO)O)O)O)C(C)C)C)COC

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SMILES CANONICAL

CACTVS 3.385COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4[C@@H](CC[C@]4(C)C[C@H]12)C(C)C
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]2CC[C@@H]([C@H]2C[C@]3(CC[C@H]([C@@H]3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C)C)COC

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InChI

InChI 1.03InChI=1S/C27H48O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h13-26,28-32H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24-,25-,26-,27-/m1/s1

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InChIKey

InChI 1.03VEMJQLCDXCMEJD-YTTKSRRZSA-N

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PDB entries

Showing all 1 items

PDB-6y6b:
Crystal structure of human 14-3-3 gamma in complex with CaMKK2 14-3-3 binding motif Ser100 and 16-OMe-Fusicoccin H

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