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](N2C=NC3=C(N)N=CN=C32)[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][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][C:44](=[N:67][C@H:39]([CH2:29][C:42](=[NH:57])[OH:71])[C:52](=[N:65][C@@H:35]([CH3:2])[CH2:20][CH2:21][C:37]([CH2:28][C:45](=[N:66][C@@H:38]([CH2:23][CH2:27][S@+:88]([CH3:7])[CH2:31][C@@H:41]1[C@@H:47]([OH:75])[C@@H:48]([OH:76])[C@H:54]([N:68]2[CH:34]=[N:64][C:46]3=[C:50]([NH2:58])[N:62]=[CH:33][N:63]=[C:51]32)[O:85]1)[C:55](=[O:80])[S:87][CH2:26][CH2:25][N:60]=[C:43]([CH2:22][CH2:24][N:61]=[C:53]([C@@H:49]([C:56]([CH3:4])([CH3:5])[CH2:32][O:84][P:86]([O-:81])(=[O:82])[O:83][CH2:30][C@@H:40]([C:36]([13CH3:3])=[O:69])[NH:59][13CH3:6])[OH:77])[OH:79])[OH:72])[OH:74])=[O:70])[OH:78])[OH:73]

Parent-child relations graph

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