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NDT

Summary
Name:2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL
Formula:C14 H13 B N2 O3 S
Formal charge:0
Formula weight:300.141 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-[(4-methylphenyl)sulfonyl]-2,3,1-benzodiazaborinin-1(2H)-ol
OpenEye OEToolkits1.5.0(2R)-1-hydroxy-2-(4-methylphenyl)sulfonyl-2,3,1-benzodiazaborinine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(N2N=Cc1c(cccc1)B2O)c3ccc(cc3)C
SMILES_CANONICALCACTVS3.341Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O
SMILESCACTVS3.341Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O
SMILES_CANONICALOpenEye OEToolkits1.5.0B1(c2ccccc2C=N[N@@]1S(=O)(=O)c3ccc(cc3)C)O
SMILESOpenEye OEToolkits1.5.0B1(c2ccccc2C=NN1S(=O)(=O)c3ccc(cc3)C)O
InChIInChI1.03InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3
InChIKeyInChI1.03UQIDNSKBUXCODH-UHFFFAOYSA-N

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PDB entries from 2024-08-07

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