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- ChemComp-CJ3: 1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide -

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Basic information

EntryDatabase: PDB chemical components / ID: CJ3
NameName: 1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide

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Chemical information

Composition
Formula: C8H8BN3OS / Number of atoms: 22 / Formula weight: 205.045 / Formal charge: 0
Others

5cg2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CG2
History
Create componentJul 9, 2015
Initial releaseDec 9, 2015
External linksUniChem / ChemSpider / Brenda / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01B2(O)c1ccccc1C=NN2C(=S)N
CACTVS 3.385NC(=S)N1N=Cc2ccccc2B1O
OpenEye OEToolkits 1.9.2B1(c2ccccc2C=NN1C(=S)N)O

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SMILES CANONICAL

CACTVS 3.385NC(=S)N1N=Cc2ccccc2B1O
OpenEye OEToolkits 1.9.2B1(c2ccccc2C=NN1C(=S)N)O

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InChI

InChI 1.03InChI=1S/C8H8BN3OS/c10-8(14)12-9(13)7-4-2-1-3-6(7)5-11-12/h1-5,13H,(H2,10,14)

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InChIKey

InChI 1.03TVUCBNKINJLIPR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide
OpenEye OEToolkits 1.9.21-oxidanyl-2,3,1-benzodiazaborinine-2-carbothioamide

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PDB entries

Showing all 1 items

PDB-5cg2:
Crystal structure of E. coli FabI bound to the thiocarbamoylated benzodiazaborine inhibitor 35b.

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