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NDT : Summary
Code ![](/pdbe/static/images/help.png)
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NDT
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C14 H13 B N2 O3 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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300.141 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(N2N=Cc1c(cccc1)B2O)c3ccc(cc3)C |
SMILES
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CACTVS |
3.341 |
Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
B1(c2ccccc2C=NN1S(=O)(=O)c3ccc(cc3)C)O |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
B1(c2ccccc2C=N[N@@]1S(=O)(=O)c3ccc(cc3)C)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | UQIDNSKBUXCODH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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34 (21 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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