**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

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)c1csc([C@H](N)C(=O)c2csc(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][CH2:5][13CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][C:43]([NH:66][C@@H:37]([CH2:26][C:41]([CH3:59])=[O:73])[C:52]([NH:65][C@@H:34]([CH3:2])[CH2:17][CH2:18][C:36]([CH2:25][C:45]([NH:69][C@@:57]1([C:40]([CH2:27][C:44]([NH:64][CH2:28][c:46]2[n:67][c:38]([C:49]([C@@H:47]([c:54]3[n:68][c:39]([C:50]([C@H:48]([C:55](=[O:83])[O:89][CH2:24][CH2:23][NH:62][C:42]([CH2:19][CH2:22][NH:63][C:53]([C@@H:51]([C:56]([13CH3:3])([CH3:4])[CH2:33][O:87][O:88]([OH:84])(=[O:85])[O:86][CH2:30][C@@H:35]([C:29](=[NH:70])[SH:92])[CH2:58][SH:93])[OH:80])=[O:82])=[O:74])[NH2:61])=[O:79])[cH:32][s:91]3)[NH2:60])=[O:78])[cH:31][pH:90]2)=[O:76])=[O:72])[CH2:20][CH2:21]1)=[O:77])=[NH:71])=[O:81])=[O:75]

Parent-child relations graph

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

Similar chemical compounds in external resources

Identifier	Description
metacyc.compound:C14-N-but-mal-Cyc-Ac-G-C-G-C-G-ClbO-PKS metacycM:C14-N-but-mal-Cyc-Ac-G-C-G-C-G-ClbO-PKS	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]