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- ChemComp-S2B: 3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidab... -

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Basic information

EntryDatabase: PDB chemical components / ID: S2B
NameName: 3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one

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Chemical information

Composition
Formula: C16H12B2O8 / Number of atoms: 38 / Formula weight: 353.884 / Formal charge: -2
Others

6u0q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S2B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U0Q
History
Create componentAug 20, 2019
Initial releaseJan 27, 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 3.385O[B-]1(O)OC(=O)c2cc(C=Cc3ccc4c(c3)C(=O)O[B-]4(O)O)ccc12
OpenEye OEToolkits 2.0.7[B-]1(c2ccc(cc2C(=O)O1)C=Cc3ccc4c(c3)C(=O)O[B-]4(O)O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[B-]1(O)OC(=O)c2cc(/C=C/c3ccc4c(c3)C(=O)O[B-]4(O)O)ccc12
OpenEye OEToolkits 2.0.7[B-]1(c2ccc(cc2C(=O)O1)/C=C/c3ccc4c(c3)C(=O)O[B-]4(O)O)(O)O

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InChI

InChI 1.03InChI=1S/C16H12B2O8/c19-15-11-7-9(3-5-13(11)17(21,22)25-15)1-2-10-4-6-14-12(8-10)16(20)26-18(14,23)24/h1-8,21-24H/q-2/b2-1+

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InChIKey

InChI 1.03SFTURCQVILCIEC-OWOJBTEDSA-N

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PDB entries

Showing all 1 items

PDB-6u0q:
Transthyretin in complex with (E)-5,5'-(ethene-1,2-diyl)bis(1,1-dihydroxy-3-oxo-1,3-dihydrobenzo[c][1,2]oxaborol-1-uide)

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