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- ChemComp-KKE: 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KKE
NameName: 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea

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Chemical information

Composition
Formula: C14H14BN2O3S / Number of atoms: 35 / Formula weight: 301.149 / Formal charge: 1
Others

6rvl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KKE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RVL
History
Create componentJun 3, 2019
Initial releaseAug 28, 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(=S)Nc3ccccc3)cc12
OpenEye OEToolkits 2.0.7[B+]1(c2cc(ccc2CO1)NC(=S)Nc3ccccc3)(O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C14H14BN2O3S/c18-15(19)13-8-12(7-6-10(13)9-20-15)17-14(21)16-11-4-2-1-3-5-11/h1-8,18-19H,9H2,(H2,16,17,21)/q+1

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InChIKey

InChI 1.03VRVPPCOJDHKCRT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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