A1D97

2-cyclopentyl-~{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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3 entries where A1D97 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	21

2D diagram of A1D97

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Chemical Component Summary
Name	2-cyclopentyl-~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine
Systematic Name (OpenEye OEToolkits)	2-cyclopentyl-~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine
Formula	C₂₄ H₂₅ N₃ O₂ S₂
Molecular Weight	451.604
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)[S](=O)(=O)c1ccc2nccc(Nc3ccc4sc(nc4c3)C5CCCC5)c2c1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3ccc4c(c3)nc(s4)C5CCCC5
Canonical SMILES	CACTVS	3.385	CC(C)[S](=O)(=O)c1ccc2nccc(Nc3ccc4sc(nc4c3)C5CCCC5)c2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3ccc4c(c3)nc(s4)C5CCCC5
InChI	InChI	1.06	InChI=1S/C24H25N3O2S2/c1-15(2)31(28,29)18-8-9-20-19(14-18)21(11-12-25-20)26-17-7-10-23-22(13-17)27-24(30-23)16-5-3-4-6-16/h7-16H,3-6H2,1-2H3,(H,25,26)
InChIKey	InChI	1.06	PVKIFNZMYGMWPD-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.