Chemical Components in the PDB

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NDT : Summary

Code

NDT

One-letter code

X

Molecule name

2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(4-methylphenyl)sulfonyl]-2,3,1-benzodiazaborinin-1(2H)-ol
OpenEye OEToolkits 1.5.0 (2R)-1-hydroxy-2-(4-methylphenyl)sulfonyl-2,3,1-benzodiazaborinine

Formula

C14 H13 B N2 O3 S

Formal charge

0

Molecular weight

300.141 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N2N=Cc1c(cccc1)B2O)c3ccc(cc3)C
SMILES CACTVS 3.341 Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O
SMILES OpenEye OEToolkits 1.5.0 B1(c2ccccc2C=NN1S(=O)(=O)c3ccc(cc3)C)O
Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O
Canonical SMILES OpenEye OEToolkits 1.5.0 B1(c2ccccc2C=N[N@@]1S(=O)(=O)c3ccc(cc3)C)O

IUPAC InChI

InChI=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

IUPAC InChI key

UQIDNSKBUXCODH-UHFFFAOYSA-N
NDT

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned