myristoyl-D-asparaginyl-butan-2-aminyl-malonyl-1-aminocyclopropane-1-carboxyl-acetyl-aminomethyl-1,3-thiazole-4-carboxy-2-(aminomethyl)-1,3-thiazole-4-carboxyl-glycyl-[ClbO polyketide synthase]

Properties Image MNX_ID MNXM1134029 reference metacycM:C14-N-but-mal-Cyc-Ac-G-C-G-C-G-ClbO-PKS formula C57H86N12O18PS3*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](N)C(=O)C1=CSC([C@H](N)C(=O)C2=CSC(CNC(=O)CC(=O)C3(NC(=O)CC(=O)CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCCCCCCCC)CC3)=N2)=N1)C([*])=O MNX internals InChI (mnx) InChI=1/C59H93N12O18PS3/c1-7-8-9-10-11-12-13-14-15-16-17-18-45(77)68-38(28-43(60)75)54(83)67-35(2)19-20-37(73)27-47(79)71-59(22-23-59)42(74)29-46(78)66-30-48-69-40(32-92-48)51(80)49(61)56-70-41(33-93-56)52(81)50(62)57(85)91-26-25-64-44(76)21-24-65-55(84)53(82)58(4,5)34-89-90(86,87)88-31-39(63-6)36(3)72/h32-33,35,38-39,49-50,53,63,82H,7-31,34,61-62H2,1-6H3,(H2,60,75)(H,64,76)(H,65,84)(H,66,78)(H,67,83)(H,68,77)(H,71,79)(H,86,87)/t35-,38+,39-,49+,50-,53-/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:45](=[N:68][C@H:38]([CH2:28][C:43](=[NH:60])[OH:75])[C:54](=[N:67][C@@H:35]([CH3:2])[CH2:19][CH2:20][C:37]([CH2:27][C:47](=[N:71][C:59]1([C:42]([CH2:29][C:46](=[N:66][CH2:30][C:48]2=[N:69][C:40]([C:51]([C@H:49]([C:56]3=[N:70][C:41]([C:52]([C@@H:50]([C:57](=[O:85])[S:91][CH2:26][CH2:25][N:64]=[C:44]([CH2:21][CH2:24][N:65]=[C:55]([C@@H:53]([C:58]([CH3:4])([CH3:5])[CH2:34][O:89][P:90]([OH:86])(=[O:87])[O:88][CH2:31][C@@H:39]([C:36]([13CH3:3])=[O:72])[NH:63][13CH3:6])[OH:82])[OH:84])[OH:76])[NH2:62])=[O:81])=[CH:33][S:93]3)[NH2:61])=[O:80])=[CH:32][S:92]2)[OH:78])=[O:74])[CH2:22][CH2:23]1)[OH:79])=[O:73])[OH:83])[OH:77]

Parent-child relations graph

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