(2S)-1-(2-amino-3,5-dihydroxy-4-methylbenzoyl)-4-propylidenepyrrolidine-2-carboxy-[SibD non-ribosomal peptide synthase]

Properties Image MNX_ID MNXM1562930 reference metacycM:Intermediate-SibD formula C30H43N5O12PS*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]1C/C(=C/CC)CN1C(=O)C1=C(N)C(O)=C(C)C(O)=C1)C([*])=O MNX internals InChI (mnx) InChI=1/C32H50N5O12PS/c1-7-8-20-13-23(37(15-20)30(44)21-14-24(39)18(2)27(41)26(21)33)31(45)51-12-11-35-25(40)9-10-36-29(43)28(42)32(4,5)17-49-50(46,47)48-16-22(34-6)19(3)38/h8,14,22-23,28,34,39,41-42H,7,9-13,15-17,33H2,1-6H3,(H,35,40)(H,36,43)(H,46,47)/b20-8-/t22-,23-,28-/m0/s1/i3+1,6+1 SMILES (mnx) [CH3:1][CH2:7]/[CH:8]=[C:20]1/[CH2:13][C@@H:23]([C:31](=[O:45])[S:51][CH2:12][CH2:11][N:35]=[C:25]([CH2:9][CH2:10][N:36]=[C:29]([C@@H:28]([C:32]([CH3:4])([CH3:5])[CH2:17][O:49][P:50]([OH:46])(=[O:47])[O:48][CH2:16][C@@H:22]([C:19]([13CH3:3])=[O:38])[NH:34][13CH3:6])[OH:42])[OH:43])[OH:40])[N:37]([C:30]([C:21]2=[CH:14][C:24]([OH:39])=[C:18]([CH3:2])[C:27]([OH:41])=[C:26]2[NH2:33])=[O:44])[CH2:15]1

Parent-child relations graph

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