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- ChemComp-8QF: [(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8QF
NameName: [(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(2~{R})-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}- ...Name: [(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(2~{R})-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

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Chemical information

Composition
Formula: C28H50O12S3 / Number of atoms: 93 / Formula weight: 674.884 / Formal charge: 0
Others

5y4h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8QF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y4H
History
Create componentAug 25, 2017
Initial releaseMay 16, 2018
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

CACTVS 3.385C[CH](CCCC(C)(C)C)[CH]1CC[CH]2[CH]3C[CH](O[S](O)(=O)=O)[CH]4C[CH](O[S](O)(=O)=O)[CH](C[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
OpenEye OEToolkits 2.0.6CC(CCCC(C)(C)C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCCC(C)(C)C)[C@H]1CC[C@@H]2[C@@H]3C[C@H](O[S](O)(=O)=O)[C@H]4C[C@H](O[S](O)(=O)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O
OpenEye OEToolkits 2.0.6C[C@H](CCCC(C)(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C

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InChI

InChI 1.03InChI=1S/C28H50O12S3/c1-17(8-7-12-26(2,3)4)19-9-10-20-18-14-23(38-41(29,30)31)22-15-24(39-42(32,33)34)25(40-43(35,36)37)16-28(22,6)21(18)11-13-27(19,20)5/h17-25H,7-16H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20-,21+,22-,23+,24+,25+,27-,28-/m1/s1

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InChIKey

InChI 1.03MNVNGGMQJFYHMK-NZLCMVQPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(2~{S},3~{S},5~{S},6~{S},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(2~{R})-6,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

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PDB entries

Showing all 1 items

PDB-5y4h:
Human SIRT3 in complex with halistanol sulfate

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