| PDB CCD ID: | XR3 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C14 H13 B N2 O6 S |
| InChI: | InChI=1S/C14H14BN2O6S/c18-15-13-4-2-1-3-12(13)14(23-15)9-16-24(21,22)11-7-5-10(6-8-11)17(19)20/h1-8,14-16,18H,9H2/q-1/t14-,15-/m1/s1 |
| InChIKey: | GBEOHIBOUUYNIJ-HUUCEWRRSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | [B-]1(c2ccccc2C(O1)CNS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])O | | OpenEye OEToolkits 2.0.7 | [B-]1(c2ccccc2[C@H](O1)CNS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])O | | CACTVS 3.385 | O[B-]1O[CH](CN[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O)c3ccccc13 | | CACTVS 3.385 | O[B-]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O)c3ccccc13 |
|
| Name: | N-[[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]methyl]-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]benzenesulfonamide |
umich.edu