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Summary Geometry Related PDB entries

XQN

Summary

Name:	4-chloranyl-N-[[(3S)-1-oxidanyl-3H-2,1$l^{4}-benzoxaborol-3-yl]methyl]benzenesulfonamide
Formula:	C14 H13 B Cl N O4 S
Formal charge:	-1
Formula weight:	337.586 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H14BClNO4S/c16-10-5-7-11(8-6-10)22(19,20)17-9-14-12-3-1-2-4-13(12)15(18)21-14/h1-8,14-15,17-18H,9H2/q-1/t14-,15-/m1/s1
InChIKey	InChI	1.06	DXTRMTXHWZFCQA-HUUCEWRRSA-N
SMILES_CANONICAL	CACTVS	3.385	O[B-]1O[C@H](CN[S](=O)(=O)c2ccc(Cl)cc2)c3ccccc13
SMILES	CACTVS	3.385	O[B-]1O[CH](CN[S](=O)(=O)c2ccc(Cl)cc2)c3ccccc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[B-]1(c2ccccc2[C@H](O1)CNS(=O)(=O)c3ccc(cc3)Cl)O
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(c2ccccc2C(O1)CNS(=O)(=O)c3ccc(cc3)Cl)O

250835

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