4-chloro-3-methylbut-2-enoyl-[ACPI domain within CurA polyketide synthase]

Properties Image MNX_ID MNXM1562641 reference metacycM:4-Chloro-3-methylbut-2-enoyl-CurA-ACPI-Domain formula C19H30ClN3O9PS*2 global charge -1 mol weight   InChIKey   InChI   SMILES [*]N[C@@H](COP(=O)([O-])OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C(\C)CCl)C([*])=O MNX internals InChI (mnx) InChI=1/C21H37ClN3O9PS/c1-14(11-22)10-18(28)36-9-8-24-17(27)6-7-25-20(30)19(29)21(3,4)13-34-35(31,32)33-12-16(23-5)15(2)26/h10,16,19,23,29H,6-9,11-13H2,1-5H3,(H,24,27)(H,25,30)(H,31,32)/b14-10+/t16-,19-/m0/s1/i2+1,5+1 SMILES (mnx) [CH3:1]/[C:14](=[CH:10]\[C:18](=[O:28])[S:36][CH2:9][CH2:8][N:24]=[C:17]([CH2:6][CH2:7][N:25]=[C:20]([C@@H:19]([C:21]([CH3:3])([CH3:4])[CH2:13][O:34][P:35]([OH:31])(=[O:32])[O:33][CH2:12][C@@H:16]([C:15]([13CH3:2])=[O:26])[NH:23][13CH3:5])[OH:29])[OH:30])[OH:27])[CH2:11][Cl:22]

Parent-child relations graph

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