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- ChemComp-MKS: 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xant... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: MKS
NameName: 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Synonyms: alpha-Mangostin

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Chemical information

Composition
Formula: C24H26O6 / Number of atoms: 56 / Formula weight: 410.46 / Formal charge: 0
Others

4y9b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MKS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y9B
History
Create componentFeb 26, 2015
Initial releaseSep 9, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01C\C(=C/Cc3c2C(c1c(c(C\C=C(\C)C)c(O)cc1Oc2cc(O)c3OC)O)=O)C
CACTVS 3.385COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)C
OpenEye OEToolkits 1.9.2CC(=CCc1c(cc2c(c1O)C(=O)c3c(cc(c(c3CC=C(C)C)OC)O)O2)O)C

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SMILES CANONICAL

CACTVS 3.385COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)C
OpenEye OEToolkits 1.9.2CC(=CCc1c(cc2c(c1O)C(=O)c3c(cc(c(c3CC=C(C)C)OC)O)O2)O)C

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InChI

InChI 1.03InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3

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InChIKey

InChI 1.03GNRIZKKCNOBBMO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
OpenEye OEToolkits 1.9.22-methoxy-1,7-bis(3-methylbut-2-enyl)-3,6,8-tris(oxidanyl)xanthen-9-one

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PDB entries

Showing all 3 items

PDB-4y9b:
Crystal structure of V30M mutated transthyretin in complex with alpha-mangostin

PDB-4y9c:
Crystal structure of V30M mutated transthyretin with bromide in complex with alpha-mangostin

PDB-6aa4:
Crystal structure of MTH1 in complex with alpha-mangostin (cocktail No. 9)

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