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Summary Geometry Related PDB entries

A1JBW

Summary

Name:	4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
Formula:	C18 H21 N5 O7 S2
Formal charge:	0
Formula weight:	483.519 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]sulfonylbenzene-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H21N5O7S2/c1-21(2)13-4-6-16(18-17(13)19-30-20-18)32(28,29)23-9-7-22(8-10-23)31(26,27)12-3-5-14(24)15(25)11-12/h3-6,11,24-25H,7-10H2,1-2H3
InChIKey	InChI	1.06	KCVKYCDMYIAMQJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4
SMILES	CACTVS	3.385	CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(c2c1non2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4ccc(c(c4)O)O
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(c2c1non2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4ccc(c(c4)O)O

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