English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

XR3

Summary

Name:	N-[[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]methyl]-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]benzenesulfonamide
Formula:	C14 H13 B N2 O6 S
Formal charge:	-1
Formula weight:	348.139 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methyl]-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	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	InChI	1.06	GBEOHIBOUUYNIJ-HUUCEWRRSA-N
SMILES_CANONICAL	CACTVS	3.385	O[B-]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O)c3ccccc13
SMILES	CACTVS	3.385	O[B-]1O[CH](CN[S](=O)(=O)c2ccc(cc2)[N+]([O-])=O)c3ccccc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[B-]1(c2ccccc2[C@H](O1)CNS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])O
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(c2ccccc2C(O1)CNS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])O

239149

PDB entries from 2025-07-23

PDB statistics

PDBj update info

Contact PDBj

numon