A1ABK

methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate

Created:	2024-01-04
Last modified:	2024-01-24

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1 entries where A1ABK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	2
Bond Count	38
Aromatic Bond Count	6

2D diagram of A1ABK

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Chemical Component Summary
Name	methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate
Systematic Name (OpenEye OEToolkits)	methyl 2-[(3~{R},4~{S})-3-ethyl-4-oxidanyl-1,1-bis(oxidanylidene)-3,4-dihydro-1$l^{6},2-benzothiazin-2-yl]ethanoate
Formula	C₁₃ H₁₇ N O₅ S
Molecular Weight	299.343
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)CN1C(CC)C(O)c2ccccc2S1(=O)=O
SMILES	CACTVS	3.385	CC[CH]1[CH](O)c2ccccc2[S](=O)(=O)N1CC(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	CCC1C(c2ccccc2S(=O)(=O)N1CC(=O)OC)O
Canonical SMILES	CACTVS	3.385	CC[C@@H]1[C@@H](O)c2ccccc2[S](=O)(=O)N1CC(=O)OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC[C@@H]1[C@H](c2ccccc2S(=O)(=O)N1CC(=O)OC)O
InChI	InChI	1.06	InChI=1S/C13H17NO5S/c1-3-10-13(16)9-6-4-5-7-11(9)20(17,18)14(10)8-12(15)19-2/h4-7,10,13,16H,3,8H2,1-2H3/t10-,13+/m1/s1
InChIKey	InChI	1.06	UMEAPODGVBXJKU-MFKMUULPSA-N

Related Resource References

Resource Name	Reference
PubChem	169552787

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.