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Summary Geometry Related PDB entries

NUE

Summary

Name:	4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
Formula:	C19 H19 N5 O3 S
Formal charge:	0
Formula weight:	397.451 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
OpenEye OEToolkits	1.7.6	4-[(E)-(2-azanyl-3,5-dimethyl-4-oxidanyl-phenyl)diazenyl]-N-pyridin-2-yl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)c(c2N)C)C)cc3
InChI	InChI	1.03	InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24)/b23-22+
InChIKey	InChI	1.03	PJXWUXARDBIOKJ-GHVJWSGMSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)c(C)c1O
SMILES	CACTVS	3.385	Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)c(C)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(c(c(c1O)C)N)/N=N/c2ccc(cc2)S(=O)(=O)Nc3ccccn3
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(c(c1O)C)N)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3

223532

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