N-{3-[1-(3,3-dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide (Q27463662)

N-{3-[(4aS)-1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide (English)

19 October 2016

chemical formula

C₂₁H₂₉N₅O₆S₂

1 reference

stated in

RCSB protein data bank

PDB ligand ID

N34

16 February 2021

canonical SMILES

CC(C)(C)CCN1C(=O)C(=C(C2N1CCC2)O)C3=NC4=CC=C(C=C4S(=O)(=O)N3)NS(=O)(=O)C

1 reference

N-{3-[(4aS)-1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide (English)

19 October 2016

isomeric SMILES

CC(C)(C)CCN1C(=O)C(=C([C@H]2N1CCC2)O)C3=NC4=CC=C(C=C4S(=O)(=O)N3)NS(=O)(=O)C

1 reference

N-{3-[(4aS)-1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide (English)

InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,23,27H,5-6,9-11H2,1-4H3,(H,22,24)/t15-/m0/s1

19 October 2016

Identifiers

InChI

1 reference

N-{3-[(4aS)-1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide (English)

OCQGEVFPTYSQCK-HNNXBMFYSA-N

19 October 2016

InChIKey

1 reference

N-{3-[(4aS)-1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide (English)

19 October 2016

1 reference

N-{3-[(4aS)-1-(3,3-Dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide (English)

19 October 2016

1 reference

RCSB PDB - N34 Ligand Summary Page (English)

stated in

RCSB protein data bank