1,4-benzothiazinyl-alanine

Properties Image MNX_ID MNXM114579 reference metacycM:CPD-15155 formula C12H13N2O5S global charge -1 mol weight 297.312 InChIKey ACUWXAUSGNGBKQ-PKPIPKONSA-M InChI InChI=1S/C12H14N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7,14-15H,1,4,13H2,(H,16,17)(H,18,19)/p-1/t6-,7?/m0/s1 SMILES [NH3+][C@@H](CC1=CC(O)=C2NC(C(=O)[O-])CSC2=C1)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C12H14N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7,14-15H,1,4,13H2,(H,16,17)(H,18,19)/t6-,7?/m0/s1 SMILES (mnx) [CH2:1]([C:5]1=[CH:2][C:8]([OH:15])=[C:10]2[C:9](=[CH:3]1)[S:20][CH2:4][CH:7]([C:12](=[O:18])[OH:19])[NH:14]2)[C@@H:6]([C:11](=[O:16])[OH:17])[NH2:13]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0