3-benzyl-3,6 -bis(cysteinylglycine)- 6-(hydroxymethyl)-diketopiperazine

Properties Image MNX_ID MNXM147770 reference metacycM:CPD-17047 formula C22H30N6O9S2 global charge 0 mol weight 586.649 InChIKey CHBULTTUDAIWDP-HCIHMXRSSA-N InChI InChI=1S/C22H30N6O9S2/c23-13(17(34)25-7-15(30)31)9-38-21(6-12-4-2-1-3-5-12)19(36)28-22(11-29,20(37)27-21)39-10-14(24)18(35)26-8-16(32)33/h1-5,13-14,29H,6-11,23-24H2,(H,25,34)(H,26,35)(H,27,37)(H,28,36)(H,30,31)(H,32,33)/t13-,14-,21+,22+/m0/s1 SMILES [NH3+][C@@H](CS[C@@]1(CO)NC(=O)[C@@](CC2=CC=CC=C2)(SC[C@H]([NH3+])C(=O)NCC(=O)[O-])NC1=O)C(=O)NCC(=O)[O-] MNX internals InChI (mnx) InChI=1/C22H30N6O9S2/c23-13(17(34)25-7-15(30)31)9-38-21(6-12-4-2-1-3-5-12)19(36)28-22(11-29,20(37)27-21)39-10-14(24)18(35)26-8-16(32)33/h1-5,13-14,29H,6-11,23-24H2,(H,25,34)(H,26,35)(H,27,37)(H,28,36)(H,30,31)(H,32,33)/t13-,14-,21+,22+/m0/s1 SMILES (mnx) [CH:1]1=[CH:2][CH:4]=[C:12]([CH2:6][C@@:21]2([S:38][CH2:9][C@@H:13]([C:17](=[N:25][CH2:7][C:15](=[O:30])[OH:31])[OH:34])[NH2:23])[C:19]([OH:36])=[N:28][C@:22]([CH2:11][OH:29])([S:39][CH2:10][C@@H:14]([C:18](=[N:26][CH2:8][C:16](=[O:32])[OH:33])[OH:35])[NH2:24])[C:20]([OH:37])=[N:27]2)[CH:5]=[CH:3]1

Parent-child relations graph

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