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- ChemComp-KKH: 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea -

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Basic information

EntryDatabase: PDB chemical components / ID: KKH
NameName: 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea

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Chemical information

Composition
Formula: C14H14BN2O4 / Number of atoms: 35 / Formula weight: 285.083 / Formal charge: 0
Others

6rvf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KKH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RVF
History
Create componentJun 3, 2019
Initial releaseAug 28, 2019
External linksUniChem / ChemSpider / 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)Nc3ccccc3)cc12
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)NC(=O)Nc3ccccc3)(O)O

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SMILES CANONICAL

CACTVS 3.385O[B]1(O)OCc2ccc(NC(=O)Nc3ccccc3)cc12
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)NC(=O)Nc3ccccc3)(O)O

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InChI

InChI 1.03InChI=1S/C14H14BN2O4/c18-14(16-11-4-2-1-3-5-11)17-12-7-6-10-9-21-15(19,20)13(10)8-12/h1-8,19-20H,9H2,(H2,16,17,18)

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InChIKey

InChI 1.03OKIGMHNAUDFPPL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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