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- ChemComp-HJB: 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: HJB
NameName: 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid

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Chemical information

Composition
Formula: C10H12BO5 / Number of atoms: 28 / Formula weight: 223.01 / Formal charge: -1
Others

6q55

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HJB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q55
History
Create componentDec 7, 2018
Initial releaseNov 20, 2019
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 3.385OC(=O)CCc1cccc2CO[B-](O)(O)c12
OpenEye OEToolkits 2.0.6[B-]1(c2c(cccc2CCC(=O)O)CO1)(O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCc1cccc2CO[B-](O)(O)c12
OpenEye OEToolkits 2.0.6[B-]1(c2c(cccc2CCC(=O)O)CO1)(O)O

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InChI

InChI 1.03InChI=1S/C10H12BO5/c12-9(13)5-4-7-2-1-3-8-6-16-11(14,15)10(7)8/h1-3,14-15H,4-6H2,(H,12,13)/q-1

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InChIKey

InChI 1.03CKXGLMTUQXTCMV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6q55:
Crystal structure of Cryptosporidium hominis CPSF3 in complex with Compound 61

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