[Cys]-S-bimane

Properties Image MNX_ID MNXM818983 reference metacycM:CPD-21176 formula C13H17N3O4S global charge 0 mol weight 311.363 InChIKey NMURTHXSOSFFBJ-VIFPVBQESA-N InChI InChI=1S/C13H17N3O4S/c1-6-8(3)15-10(5-21-4-9(14)13(19)20)7(2)12(18)16(15)11(6)17/h9H,4-5,14H2,1-3H3,(H,19,20)/t9-/m0/s1 SMILES CC1=C(C)N2C(CSC[C@H]([NH3+])C(=O)[O-])=C(C)C(=O)N2C1=O MNX internals InChI (mnx) InChI=1/C13H17N3O4S/c1-6-8(3)15-10(5-21-4-9(14)13(19)20)7(2)12(18)16(15)11(6)17/h9H,4-5,14H2,1-3H3,(H,19,20)/t9-/m0/s1 SMILES (mnx) [CH3:1][C:6]1=[C:8]([CH3:3])[N:15]2[C:10]([CH2:5][S:21][CH2:4][C@@H:9]([C:13](=[O:19])[OH:20])[NH2:14])=[C:7]([CH3:2])[C:12](=[O:18])[N:16]2[C:11]1=[O:17]

Parent-child relations graph

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