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

myristoyl-D-asparaginyl-butan-2-aminyl-malonyl-SAM-[ClbH non-ribosomal peptide synthase]

Properties Image MNX_ID MNXM1134027 reference metacycM:C14-Asn-C4aminyl-Malonyl-Sam-ClbH-NRPS formula C54H89N12O17PS2*2 global charge 0 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](CC[S@+](C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)CC(=O)CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCCCCCCCC)C([*])=O MNX internals InChI (mnx) InChI=1/C56H95N12O17PS2/c1-8-9-10-11-12-13-14-15-16-17-18-19-44(73)67-39(29-42(57)71)52(78)65-35(2)20-21-37(70)28-45(74)66-38(23-27-88(7)31-41-47(75)48(76)54(85-41)68-34-64-46-50(58)62-33-63-51(46)68)55(80)87-26-25-60-43(72)22-24-61-53(79)49(77)56(4,5)32-84-86(81,82)83-30-40(59-6)36(3)69/h33-35,38-41,47-49,54,59,75-77H,8-32H2,1-7H3,(H9-,57,58,60,61,62,63,65,66,67,71,72,73,74,78,79,81,82)/t35-,38-,39+,40-,41+,47+,48+,49-,54+,88-/m0/s1/i3+1,6+1 SMILES (mnx) [CH3:1][13CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][C:42]([NH:65][C@H:38]([CH2:27][C:40]([CH3:56])=[O:69])[C:50]([NH:63][C@@H:34]([CH3:2])[CH2:18][CH2:19][C:36]([CH2:26][C:43]([NH:64][C@H:37]([CH2:21][CH2:25][P@@:86]([CH3:5])[CH2:30][C@H:39]1[C@@H:45]([OH:73])[C@@H:46]([OH:74])[C@H:52]([n:66]2[cH:33][n:62][c:44]3[c:48]([NH2:57])[n:60][cH:32][n:61][c:49]32)[O:83]1)[C:53](=[O:78])[O:85][CH2:24][CH2:23][NH:58][C:41]([CH2:20][CH2:22][NH:59][C:51]([CH:47]([C:54]([13CH3:3])([CH3:4])[CH2:31][O:82][O:84]([OH:79])(=[O:80])[O-:81][CH2:29][C@H:35]([C:28](=[NH:67])[SH:87])[CH2:55][SH2+:88])[OH:75])=[O:77])=[O:70])=[O:72])=[NH:68])=[O:76])=[O:71]

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-Asn-C4aminyl-Malonyl-Sam-ClbH-NRPS metacycM:C14-Asn-C4aminyl-Malonyl-Sam-ClbH-NRPS	myristoyl-D-asparaginyl-butan-2-aminyl-malonyl-SAM-[ClbH non-ribosomal peptide synthase]