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- ChemComp-KL5: 1-[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: KL5
NameName: 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea

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Chemical information

Composition
Formula: C15H16BN2O3S / Number of atoms: 38 / Formula weight: 315.175 / Formal charge: -1
Others

6rw1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KL5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RW1
History
Create componentJun 3, 2019
Initial releaseAug 28, 2019
Other modificationOct 18, 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(=S)NCc3ccccc3)cc12
OpenEye OEToolkits 2.0.7[B-]1(c2cc(ccc2CO1)NC(=S)NCc3ccccc3)(O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C15H16BN2O3S/c19-16(20)14-8-13(7-6-12(14)10-21-16)18-15(22)17-9-11-4-2-1-3-5-11/h1-8,19-20H,9-10H2,(H2,17,18,22)/q-1

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InChIKey

InChI 1.03PURMMQOEOOZDEQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rw1:
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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