A1JBW

4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol

Created:	2025-05-07
Last modified:	2025-08-13

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1 entries where A1JBW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	16

2D diagram of A1JBW

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Chemical Component Summary
Name	4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
Systematic Name (OpenEye OEToolkits)	4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
Formula	C₁₈ H₂₁ N₅ O₇ S₂
Molecular Weight	483.519
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(c2c1non2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4ccc(c(c4)O)O
Canonical SMILES	CACTVS	3.385	CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(c2c1non2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4ccc(c(c4)O)O
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

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.