A1ABV

(4S)-4-hydroxy-2-(propan-2-yl)-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 A1ABV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	32
Aromatic Bond Count	6

2D diagram of A1ABV

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Chemical Component Summary
Name	(4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
Systematic Name (OpenEye OEToolkits)	(4~{S})-1,1-bis(oxidanylidene)-2-propan-2-yl-3,4-dihydro-1$l^{6},2-benzothiazin-4-ol
Formula	C₁₁ H₁₅ N O₃ S
Molecular Weight	241.307
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)N1CC(O)c2ccccc2S1(=O)=O
SMILES	CACTVS	3.385	CC(C)N1C[CH](O)c2ccccc2[S]1(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)N1CC(c2ccccc2S1(=O)=O)O
Canonical SMILES	CACTVS	3.385	CC(C)N1C[C@@H](O)c2ccccc2[S]1(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)N1C[C@H](c2ccccc2S1(=O)=O)O
InChI	InChI	1.06	InChI=1S/C11H15NO3S/c1-8(2)12-7-10(13)9-5-3-4-6-11(9)16(12,14)15/h3-6,8,10,13H,7H2,1-2H3/t10-/m1/s1
InChIKey	InChI	1.06	POZDFSDLONLUBY-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
PubChem	169552792

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