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- ChemComp-R29: 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: R29
NameName: 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea

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Chemical information

Composition
Formula: C15H16BN2O4 / Number of atoms: 38 / Formula weight: 299.11 / Formal charge: -1
Others

6rvk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R29 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RVK
History
Create componentJun 3, 2019
Initial releaseAug 28, 2019
Other modificationOct 18, 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 3.385O[B-]1(O)OCc2ccc(NC(=O)NCc3ccccc3)cc12
OpenEye OEToolkits 2.0.7[B-]1(c2cc(ccc2CO1)NC(=O)NCc3ccccc3)(O)O

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SMILES CANONICAL

CACTVS 3.385O[B-]1(O)OCc2ccc(NC(=O)NCc3ccccc3)cc12
OpenEye OEToolkits 2.0.7[B-]1(c2cc(ccc2CO1)NC(=O)NCc3ccccc3)(O)O

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InChI

InChI 1.03InChI=1S/C15H16BN2O4/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-22-16(20,21)14(12)8-13/h1-8,20-21H,9-10H2,(H2,17,18,19)/q-1

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InChIKey

InChI 1.03OZPLHZMPGOIEJW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rvk:
Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-(phenylmethyl)-

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