pyochelinyl-[PchF non-ribosomal peptide synthase]

Properties Image MNX_ID MNXM11168 reference metacycM:Pyochelinyl-PchF formula C28H39N5O10PS3*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@@H]1CS[C@H]([C@H]2CSC(C3=CC=CC=C3O)=N2)N1C)C([*])=O MNX internals InChI (mnx) InChI=1/C30H46N5O10PS3/c1-18(36)20(31-4)14-44-46(42,43)45-17-30(2,3)25(39)26(40)33-11-10-24(38)32-12-13-47-29(41)22-16-49-28(35(22)5)21-15-48-27(34-21)19-8-6-7-9-23(19)37/h6-9,20-22,25,28,31,37,39H,10-17H2,1-5H3,(H,32,38)(H,33,40)(H,42,43)/t20-,21+,22-,25-,28+/m0/s1/i1+1,4+1 SMILES (mnx) [13CH3:1][C:18]([C@H:20]([CH2:14][O:44][P:46]([OH:42])(=[O:43])[O:45][CH2:17][C:30]([CH3:2])([CH3:3])[C@H:25]([C:26](=[N:33][CH2:11][CH2:10][C:24](=[N:32][CH2:12][CH2:13][S:47][C:29]([C@@H:22]1[CH2:16][S:49][C@H:28]([C@H:21]2[CH2:15][S:48][C:27]([C:19]3=[CH:8][CH:6]=[CH:7][CH:9]=[C:23]3[OH:37])=[N:34]2)[N:35]1[CH3:5])=[O:41])[OH:38])[OH:40])[OH:39])[NH:31][13CH3:4])=[O:36]

Parent-child relations graph

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