A1D96

~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine

Created:	2024-07-30
Last modified:	2025-05-07

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2 entries where A1D96 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	21

2D diagram of A1D96

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Chemical Component Summary
Name	~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine
Synonyms	GSK'872
Systematic Name (OpenEye OEToolkits)	~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine
Formula	C₁₉ H₁₇ N₃ O₂ S₂
Molecular Weight	383.487
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)[S](=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3ccc4c(c3)ncs4
Canonical SMILES	CACTVS	3.385	CC(C)[S](=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3ccc4c(c3)ncs4
InChI	InChI	1.06	InChI=1S/C19H17N3O2S2/c1-12(2)26(23,24)14-4-5-16-15(10-14)17(7-8-20-16)22-13-3-6-19-18(9-13)21-11-25-19/h3-12H,1-2H3,(H,20,22)
InChIKey	InChI	1.06	ZCDBTQNFAPKACC-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.