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Summary Geometry Related PDB entries

A1JB2

Summary

Name:	4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonyl-5-pyridin-3-yl-benzene-1,2-diol
Synonyms:	DEHSUWFLXFTDPH-UHFFFAOYSA-N
Formula:	C23 H24 N6 O7 S2
Formal charge:	0
Formula weight:	560.603 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonyl-5-pyridin-3-yl-benzene-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H24N6O7S2/c1-27(2)17-5-6-20(23-22(17)25-36-26-23)37(32,33)28-8-10-29(11-9-28)38(34,35)21-13-19(31)18(30)12-16(21)15-4-3-7-24-14-15/h3-7,12-14,30-31H,8-11H2,1-2H3
InChIKey	InChI	1.06	DEHSUWFLXFTDPH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4cc(O)c(O)cc4c5cccnc5
SMILES	CACTVS	3.385	CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4cc(O)c(O)cc4c5cccnc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(c2c1non2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4cc(c(cc4c5cccnc5)O)O
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(c2c1non2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4cc(c(cc4c5cccnc5)O)O

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