MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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

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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-[ClbK polyketide synthase]

	Properties	Image
MNX_ID	MNXM1134032
reference	metacycM:C14-N-but-mal-Cyclo-Ac-G-C-G-C-ClbK-PKS
formula	C₅₅H₈₃N₁₁O₁₇PS₃*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)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/C57H90N11O17PS3/c1-7-8-9-10-11-12-13-14-15-16-17-18-45(74)65-38(28-43(58)72)52(79)64-35(2)19-20-37(70)27-47(76)68-57(22-23-57)42(71)29-46(75)63-30-48-66-40(32-88-48)50(77)49(59)54-67-41(33-89-54)55(81)87-26-25-61-44(73)21-24-62-53(80)51(78)56(4,5)34-85-86(82,83)84-31-39(60-6)36(3)69/h32-33,35,38-39,49,51,60,78H,7-31,34,59H2,1-6H3,(H2,58,72)(H,61,73)(H,62,80)(H,63,75)(H,64,79)(H,65,74)(H,68,76)(H,82,83)/t35-,38+,39-,49+,51-/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]([NH:65][C@H:38]([CH2:28][C:43]([NH2:58])=[O:72])[C:52]([NH:64][C@@H:35]([CH3:2])[CH2:19][CH2:20][C:37]([CH2:27][C:47]([NH:68][C@@:57]1([C:42]([CH2:29][C:46]([NH:63][CH2:30][c:48]2[n:66][c:40]([C:50]([C@H:49]([c:54]3[n:67][c:41]([C:55](=[O:81])[S:87][CH2:26][CH2:25][NH:61][C:44]([CH2:21][CH2:24][NH:62][C:53]([C@@H:51]([C:56]([CH3:4])([CH3:5])[CH2:34][O:85][P:86]([OH:82])(=[O:83])[O:84][CH2:31][C@@H:39]([C:36]([13CH3:3])=[O:69])[NH:60][13CH3:6])[OH:78])=[O:80])=[O:73])[cH:33][s:89]3)[NH2:59])=[O:77])[cH:32][s:88]2)=[O:75])=[O:71])[CH2:22][CH2:23]1)=[O:76])=[O:70])=[O:79])=[O:74]

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-Cyclo-Ac-G-C-G-C-ClbK-PKS metacycM:C14-N-but-mal-Cyclo-Ac-G-C-G-C-ClbK-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-[ClbK polyketide synthase]