(glutathion-S-yl)-4-methoxy-3-indolylmethylisothiocyanate

Properties Image MNX_ID MNXM10212 reference metacycM:CPDQT-435 formula C21H26N5O7S2 global charge -1 mol weight 524.601 InChIKey KVMRPJKNKZURJK-JSGCOSHPSA-M InChI InChI=1S/C21H27N5O7S2/c1-33-15-4-2-3-13-18(15)11(7-23-13)8-25-21(34)35-10-14(19(30)24-9-17(28)29)26-16(27)6-5-12(22)20(31)32/h2-4,7,12,14,23H,5-6,8-10,22H2,1H3,(H,24,30)(H,25,34)(H,26,27)(H,28,29)(H,31,32)/p-1/t12-,14-/m0/s1 SMILES COC1=C2C(CNC(=S)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])=CNC2=CC=C1 MNX internals InChI (mnx) InChI=1/C21H27N5O7S2/c1-33-15-4-2-3-13-18(15)11(7-23-13)8-25-21(34)35-10-14(19(30)24-9-17(28)29)26-16(27)6-5-12(22)20(31)32/h2-4,7,12,14,23H,5-6,8-10,22H2,1H3,(H,24,30)(H,25,34)(H,26,27)(H,28,29)(H,31,32)/t12-,14-/m0/s1 SMILES (mnx) [CH3:1][O:33][C:15]1=[CH:4][CH:2]=[CH:3][C:13]2=[C:18]1[C:11]([CH2:8][N:25]=[C:21]([SH:34])[S:35][CH2:10][C@@H:14]([C:19](=[N:24][CH2:9][C:17](=[O:28])[OH:29])[OH:30])[N:26]=[C:16]([CH2:6][CH2:5][C@@H:12]([C:20](=[O:31])[OH:32])[NH2:22])[OH:27])=[CH:7][NH:23]2

Parent-child relations graph

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