anguibactin

Properties Image MNX_ID MNXM42106 reference metacycM:CPD-9990 formula C15H16N4O4S global charge 0 mol weight 348.384 InChIKey GBKVAPJMXMGXJK-NSHDSACASA-N InChI InChI=1S/C15H16N4O4S/c20-12-3-1-2-10(13(12)21)14-18-11(7-24-14)15(22)19(23)5-4-9-6-16-8-17-9/h1-3,6,8,11,20-21,23H,4-5,7H2,(H,16,17)/t11-/m0/s1 SMILES O=C([C@@H]1CSC(C2=CC=CC(O)=C2O)=N1)N(O)CCC1=CNC=N1 MNX internals InChI (mnx) InChI=1/C15H16N4O4S/c20-12-3-1-2-10(13(12)21)14-18-11(7-24-14)15(22)19(23)5-4-9-6-16-8-17-9/h1-3,6,8,11,20-21,23H,4-5,7H2,(H,16,17)/t11-/m0/s1 SMILES (mnx) [CH:1]1=[CH:2][C:10]([C:14]2=[N:18][C@H:11]([C:15]([N:19]([CH2:5][CH2:4][C:9]3=[CH:6][N:16]=[CH:8][NH:17]3)[OH:23])=[O:22])[CH2:7][S:24]2)=[C:13]([OH:21])[C:12]([OH:20])=[CH:3]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0