myristoyl-D-asparaginyl-butan-2-aminyl-malonyl-1-aminocyclopropane-1-carboxyl-acetyl-aminomethyl-4,5-dihydro-1,3-thiazole-4-carboxyl-[ClbJ non-ribosomal peptide synthase]

Properties Image MNX_ID MNXM1134031 reference metacycM:C14-N-but-mal-Cyclo-Ac-G-C-ClbJ-NRPS formula C50H81N9O16PS2*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)C1CSC(CNC(=O)CC(=O)C2(NC(=O)CC(=O)CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCCCCCCCC)CC2)=N1)C([*])=O MNX internals InChI (mnx) InChI=1/C52H88N9O16PS2/c1-7-8-9-10-11-12-13-14-15-16-17-18-43(67)59-37(28-41(53)65)48(71)58-34(2)19-20-36(63)27-45(69)61-52(22-23-52)40(64)29-44(68)57-30-46-60-39(32-80-46)50(73)79-26-25-55-42(66)21-24-56-49(72)47(70)51(4,5)33-77-78(74,75)76-31-38(54-6)35(3)62/h34,37-39,47,54,70H,7-33H2,1-6H3,(H2,53,65)(H,55,66)(H,56,72)(H,57,68)(H,58,71)(H,59,67)(H,61,69)(H,74,75)/t34-,37+,38-,39?,47-/m0/s1/i3+1,6+1 SMILES (mnx) [CH3:1][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][C:43](=[N:59][C@H:37]([CH2:28][C:41](=[NH:53])[OH:65])[C:48](=[N:58][C@@H:34]([CH3:2])[CH2:19][CH2:20][C:36]([CH2:27][C:45](=[N:61][C:52]1([C:40]([CH2:29][C:44](=[N:57][CH2:30][C:46]2=[N:60][CH:39]([C:50](=[O:73])[S:79][CH2:26][CH2:25][N:55]=[C:42]([CH2:21][CH2:24][N:56]=[C:49]([C@@H:47]([C:51]([CH3:4])([CH3:5])[CH2:33][O:77][P:78]([OH:74])(=[O:75])[O:76][CH2:31][C@@H:38]([C:35]([13CH3:3])=[O:62])[NH:54][13CH3:6])[OH:70])[OH:72])[OH:66])[CH2:32][S:80]2)[OH:68])=[O:64])[CH2:22][CH2:23]1)[OH:69])=[O:63])[OH:71])[OH:67]

Parent-child relations graph

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