curacin intermediate-[CurJ polyketide synthase]

Properties Image MNX_ID MNXM1562684 reference metacycM:Acyl-CurJ formula C31H46N4O9PS2*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/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)C([*])=O MNX internals InChI (mnx) InChI=1/C33H53N4O9PS2/c1-22(12-10-8-7-9-11-13-25-20-49-31(37-25)26-18-23(26)2)32(42)48-17-16-35-28(39)14-15-36-30(41)29(40)33(4,5)21-46-47(43,44)45-19-27(34-6)24(3)38/h8,10-13,23,25-27,29,34,40H,7,9,14-21H2,1-6H3,(H,35,39)(H,36,41)(H,43,44)/b10-8+,13-11-,22-12+/t23-,25+,26+,27-,29-/m0/s1/i3+1,6+1 SMILES (mnx) [CH3:1]/[C:22](=[CH:12]\[CH:10]=[CH:8]\[CH2:7][CH2:9]/[CH:11]=[CH:13]\[C@@H:25]1[CH2:20][S:49][C:31]([C@@H:26]2[CH2:18][C@@H:23]2[CH3:2])=[N:37]1)[C:32](=[O:42])[S:48][CH2:17][CH2:16][N:35]=[C:28]([CH2:14][CH2:15][N:36]=[C:30]([C@@H:29]([C:33]([CH3:4])([CH3:5])[CH2:21][O:46][P:47]([OH:43])(=[O:44])[O:45][CH2:19][C@@H:27]([C:24]([13CH3:3])=[O:38])[NH:34][13CH3:6])[OH:40])[OH:41])[OH:39]

Parent-child relations graph

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