A1JBZ

4-[4-[(7-piperidin-1-yl-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 A1JBZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	16

2D diagram of A1JBZ

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Chemical Component Summary
Name	4-[4-[(7-piperidin-1-yl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
Synonyms	ISODZKPLYYJZLI-UHFFFAOYSA-N
Systematic Name (OpenEye OEToolkits)	4-[4-[(7-piperidin-1-yl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
Formula	C₂₁ H₂₅ N₅ O₇ S₂
Molecular Weight	523.582
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1ccc(cc1O)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(N4CCCCC4)c5nonc35
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c4c3non4)N5CCCCC5)O)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(cc1O)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(N4CCCCC4)c5nonc35
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c4c3non4)N5CCCCC5)O)O
InChI	InChI	1.06	InChI=1S/C21H25N5O7S2/c27-17-6-4-15(14-18(17)28)34(29,30)25-10-12-26(13-11-25)35(31,32)19-7-5-16(20-21(19)23-33-22-20)24-8-2-1-3-9-24/h4-7,14,27-28H,1-3,8-13H2
InChIKey	InChI	1.06	ISODZKPLYYJZLI-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.