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- ChemComp-T8B: Thermorubin -

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Basic information

EntryDatabase: PDB chemical components / ID: T8B
NameName: Thermorubin
Synonyms: {12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid

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Chemical information

Composition
Formula: C32H24O12 / Number of atoms: 68 / Formula weight: 600.526 / Formal charge: 0
Others

3uxq
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: T8B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UXQ
History
Create componentDec 9, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / NMRShiftDB / 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 12.01O=C(OC)C=5OC(=O)c4c(O)c3c(OC)c2c(OC)c(C(=O)\C=C(/O)c1ccccc1O)c(cc2cc3cc4C=5)CC(=O)O
CACTVS 3.370COC(=O)C1=Cc2cc3cc4cc(CC(O)=O)c(C(=O)C=C(O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1
OpenEye OEToolkits 1.7.6COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)C=C(c4ccccc4O)O)OC)cc5c(c2O)C(=O)OC(=C5)C(=O)OC

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SMILES CANONICAL

CACTVS 3.370COC(=O)C1=Cc2cc3cc4cc(CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1
OpenEye OEToolkits 1.7.6COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)/C=C(/c4ccccc4O)\O)OC)cc5c(c2O)C(=O)OC(=C5)C(=O)OC

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InChI

InChI 1.03InChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-

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InChIKey

InChI 1.03GGEDVBUCHDZLTH-MOSHPQCFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid
OpenEye OEToolkits 1.7.62-[9-[(Z)-3-(2-hydroxyphenyl)-3-oxidanyl-prop-2-enoyl]-10,11-dimethoxy-3-methoxycarbonyl-12-oxidanyl-1-oxidanylidene-naphtho[3,2-g]isochromen-8-yl]ethanoic acid

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PDB entries

Showing all 4 items

PDB-4v8a:
The structure of thermorubin in complex with the 70S ribosome from Thermus thermophilus.

PDB-8aye:
E. coli 70S ribosome bound to thermorubin and fMet-tRNA

PDB-8ekb:
Crystal structure of the Thermus thermophilus 70S ribosome in complex with mRNA, deacylated P-site tRNAmet, and thermorubin at 2.70A resolution

PDB-8ekc:
Escherichia coli 70S ribosome bound to thermorubin, deacylated P-site tRNAfMet and aminoacylated A-site Phe-tRNA

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