(2S)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Properties Image MNX_ID MNXM171057 reference chebi:109862 formula C22H27N3O4S global charge 0 mol weight 429.542 InChIKey IGKRWIJRXULJPM-FIKGOQFSSA-N InChI InChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17-,21-/m0/s1 SMILES CNC[C@@H]1OC2=C(C=CC(C#CC3=CC=NC=C3)=C2)S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C MNX internals InChI (mnx) InChI=1/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17-,21-/m0/s1 SMILES (mnx) [CH3:1][C@H:16]1[CH2:14][N:25]([C@@H:17]([CH3:2])[CH2:15][OH:26])[S:30](=[O:27])(=[O:28])[C:22]2=[C:20]([CH:12]=[C:19]([C:5]#[C:4][C:18]3=[CH:9][CH:11]=[N:24][CH:10]=[CH:8]3)[CH:6]=[CH:7]2)[O:29][C@H:21]1[CH2:13][NH:23][CH3:3]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0