A1A41

3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazol-2(3H)-one

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

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	11

2D diagram of A1A41

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Chemical Component Summary
Name	3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazol-2(3H)-one
Systematic Name (OpenEye OEToolkits)	3-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one
Formula	C₁₁ H₁₀ N₄ O₂ S₂
Molecular Weight	294.353
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1Oc2ccccc2N1CCSc1nnc(N)s1
SMILES	CACTVS	3.385	Nc1sc(SCCN2C(=O)Oc3ccccc23)nn1
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)N(C(=O)O2)CCSc3nnc(s3)N
Canonical SMILES	CACTVS	3.385	Nc1sc(SCCN2C(=O)Oc3ccccc23)nn1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)N(C(=O)O2)CCSc3nnc(s3)N
InChI	InChI	1.06	InChI=1S/C11H10N4O2S2/c12-9-13-14-10(19-9)18-6-5-15-7-3-1-2-4-8(7)17-11(15)16/h1-4H,5-6H2,(H2,12,13)
InChIKey	InChI	1.06	GBKTZZQCVCFNNJ-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.