A1ABJ

(4R)-4-hydroxy-2-(2-hydroxyethyl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione

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

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1 entries where A1ABJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	1
Bond Count	30
Aromatic Bond Count	6

2D diagram of A1ABJ

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Chemical Component Summary
Name	(4R)-4-hydroxy-2-(2-hydroxyethyl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
Systematic Name (OpenEye OEToolkits)	(4~{R})-2-(2-hydroxyethyl)-1,1-bis(oxidanylidene)-3,4-dihydro-1$l^{6},2-benzothiazin-4-ol
Formula	C₁₀ H₁₃ N O₄ S
Molecular Weight	243.28
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1CN(CCO)S(=O)(=O)c2ccccc21
SMILES	CACTVS	3.385	OCCN1C[CH](O)c2ccccc2[S]1(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(CN(S2(=O)=O)CCO)O
Canonical SMILES	CACTVS	3.385	OCCN1C[C@H](O)c2ccccc2[S]1(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)[C@H](CN(S2(=O)=O)CCO)O
InChI	InChI	1.06	InChI=1S/C10H13NO4S/c12-6-5-11-7-9(13)8-3-1-2-4-10(8)16(11,14)15/h1-4,9,12-13H,5-7H2/t9-/m0/s1
InChIKey	InChI	1.06	JXKGNMMMIUVTPS-VIFPVBQESA-N

Related Resource References

Resource Name	Reference
PubChem	169552786

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