**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-glycyl-[ClbJ non-ribosomal peptide synthase]

Properties Image MNX_ID MNXM1134034 reference metacycM:C14-N-but-mal-Cyclo-Ac-G-ClbJ-NRPS formula C47H78N8O16PS*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)CNC(=O)CC(=O)C1(NC(=O)CC(=O)CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCCCCCCCC)CC1)C([*])=O MNX internals InChI (mnx) InChI=1/C49H85N8O16PS/c1-7-8-9-10-11-12-13-14-15-16-17-18-41(63)56-36(28-39(50)61)46(68)55-33(2)19-20-35(59)27-43(65)57-49(22-23-49)38(60)29-42(64)54-30-44(66)75-26-25-52-40(62)21-24-53-47(69)45(67)48(4,5)32-73-74(70,71)72-31-37(51-6)34(3)58/h33,36-37,45,51,67H,7-32H2,1-6H3,(H2,50,61)(H,52,62)(H,53,69)(H,54,64)(H,55,68)(H,56,63)(H,57,65)(H,70,71)/t33-,36+,37-,45-/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:39]([NH:54][CH:35]([CH2:26][C:37]([CH3:49])=[O:59])[C:44]([NH:53][C@H:32]([CH3:2])[CH2:17][CH2:18][C:34]([CH2:25][C:41]([NH:55][C@:47]1([C:36]([CH2:27][C:40]([NH:52][CH2:28][C:42](=[O:64])[O:73][CH2:24][CH2:23][NH:50][C:38]([CH2:19][CH2:22][NH:51][C:45]([CH:43]([C:46]([13CH3:3])([CH3:4])[CH2:31][O:71][O:72]([OH:68])(=[O:69])[O:70][CH2:30][C@@H:33]([C:29](=[NH:56])[PH2:74])[CH2:48][SH:75])[OH:65])=[O:67])=[O:60])=[O:62])=[O:58])[CH2:20][CH2:21]1)=[O:63])=[NH:57])=[O:66])=[O:61]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0

Similar chemical compounds in external resources

Identifier	Description
metacyc.compound:C14-N-but-mal-Cyclo-Ac-G-ClbJ-NRPS metacycM:C14-N-but-mal-Cyclo-Ac-G-ClbJ-NRPS	myristoyl-D-asparaginyl-butan-2-aminyl-malonyl-1-aminocyclopropane-1-carboxyl-acetyl-glycyl-[ClbJ non-ribosomal peptide synthase]