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Summary Geometry Related PDB entries

A1AEW

Summary

Name:	N-[(1M)-1-(5-bromo-2-methoxyphenyl)-1H-1,2,3-triazol-4-yl]-2-methoxybenzene-1-sulfonamide
Formula:	C16 H15 Br N4 O4 S
Formal charge:	0
Formula weight:	439.284 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1M)-1-(5-bromo-2-methoxyphenyl)-1H-1,2,3-triazol-4-yl]-2-methoxybenzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[1-(5-bromanyl-2-methoxy-phenyl)-1,2,3-triazol-4-yl]-2-methoxy-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccccc1S(=O)(=O)Nc1cn(nn1)c1cc(Br)ccc1OC
InChI	InChI	1.06	InChI=1S/C16H15BrN4O4S/c1-24-13-8-7-11(17)9-12(13)21-10-16(18-20-21)19-26(22,23)15-6-4-3-5-14(15)25-2/h3-10,19H,1-2H3
InChIKey	InChI	1.06	IRKPLEYYYNJDLW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Br)cc1n2cc(N[S](=O)(=O)c3ccccc3OC)nn2
SMILES	CACTVS	3.385	COc1ccc(Br)cc1n2cc(N[S](=O)(=O)c3ccccc3OC)nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccccc1S(=O)(=O)Nc2cn(nn2)c3cc(ccc3OC)Br
SMILES	OpenEye OEToolkits	2.0.7	COc1ccccc1S(=O)(=O)Nc2cn(nn2)c3cc(ccc3OC)Br

247536

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