A1A5J

2-[2-(6-methyl-4-oxothieno[2,3-d][1,2,3]triazin-3(4H)-yl)ethyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione

Created:	2024-09-09
Last modified:	2025-06-11

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	11

2D diagram of A1A5J

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Chemical Component Summary
Name	2-[2-(6-methyl-4-oxothieno[2,3-d][1,2,3]triazin-3(4H)-yl)ethyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione
Systematic Name (OpenEye OEToolkits)	6-methyl-3-[2-[1,1,3-tris(oxidanylidene)-1,2-benzothiazol-2-yl]ethyl]thieno[2,3-d][1,2,3]triazin-4-one
Formula	C₁₅ H₁₂ N₄ O₄ S₂
Molecular Weight	376.41
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1c2ccccc2S(=O)(=O)N1CCN1N=Nc2sc(C)cc2C1=O
SMILES	CACTVS	3.385	Cc1sc2N=NN(CCN3C(=O)c4ccccc4[S]3(=O)=O)C(=O)c2c1
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2c(s1)N=NN(C2=O)CCN3C(=O)c4ccccc4S3(=O)=O
Canonical SMILES	CACTVS	3.385	Cc1sc2N=NN(CCN3C(=O)c4ccccc4[S]3(=O)=O)C(=O)c2c1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2c(s1)N=NN(C2=O)CCN3C(=O)c4ccccc4S3(=O)=O
InChI	InChI	1.06	InChI=1S/C15H12N4O4S2/c1-9-8-11-13(24-9)16-17-18(14(11)20)6-7-19-15(21)10-4-2-3-5-12(10)25(19,22)23/h2-5,8H,6-7H2,1H3
InChIKey	InChI	1.06	KWYMAPXXHVBENA-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.