A1EFE

2,1,3-benzothiadiazol-5-ylmethanol

Created:	2024-11-08
Last modified:	2025-08-27

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1 entries where A1EFE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	17
Chiral Atom Count	0
Bond Count	18
Aromatic Bond Count	10

2D diagram of A1EFE

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Chemical Component Summary
Name	2,1,3-benzothiadiazol-5-ylmethanol
Synonyms	89795-51-7
Systematic Name (OpenEye OEToolkits)	2,1,3-benzothiadiazol-5-ylmethanol
Formula	C₇ H₆ N₂ O S
Molecular Weight	166.2
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OCc1ccc2nsnc2c1
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1CO)nsn2
Canonical SMILES	CACTVS	3.385	OCc1ccc2nsnc2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1CO)nsn2
InChI	InChI	1.06	InChI=1S/C7H6N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-3,10H,4H2
InChIKey	InChI	1.06	XJUBKVSCNJIWMB-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.