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-glycyl-[ClbK polyketide synthase]

	Properties	Image
MNX_ID	MNXM1134033
reference	metacycM:C14-N-but-mal-Cyclo-Ac-G-C-G-ClbK-PKS
formula	C₅₂H₈₂N₁₀O₁₇PS₂*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(CNC(=O)CC(=O)C2(NC(=O)CC(=O)CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCCCCCCCCCCC)CC2)n1)C([])=O

MNX internals

InChI (mnx)	InChI=1/C54H89N10O17PS2/c1-7-8-9-10-11-12-13-14-15-16-17-18-43(70)62-37(28-41(55)68)50(75)61-34(2)19-20-36(66)27-45(72)64-54(22-23-54)40(67)29-44(71)60-30-46-63-39(32-84-46)48(73)47(56)52(77)83-26-25-58-42(69)21-24-59-51(76)49(74)53(4,5)33-81-82(78,79)80-31-38(57-6)35(3)65/h32,34,37-38,47,49,57,74H,7-31,33,56H2,1-6H3,(H2,55,68)(H,58,69)(H,59,76)(H,60,71)(H,61,75)(H,62,70)(H,64,72)(H,78,79)/t34-,37+,38-,47+,49-/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:41]([NH:60][C@@H:36]([CH2:26][C:39]([CH3:54])=[O:66])[C:48]([NH:59][C@@H:33]([CH3:2])[CH2:17][CH2:18][C:35]([CH2:25][C:43]([NH:62][C@@:52]1([C:38]([CH2:27][C:42]([NH:58][CH2:28][c:44]2[n:61][c:37]([C:46]([C@@H:45]([C:50](=[O:75])[O:81][CH2:24][CH2:23][NH:56][C:40]([CH2:19][CH2:22][NH:57][C:49]([CH:47]([C:51]([13CH3:3])([CH3:4])[CH2:32][O:79][O:80]([OH:76])(=[O:77])[O:78][CH2:30][C@@H:34]([C:29](=[NH:63])[SH:83])[CH2:53][SH:84])[OH:72])=[O:74])=[O:67])[NH2:55])=[O:71])[cH:31][pH:82]2)=[O:69])=[O:65])[CH2:20][CH2:21]1)=[O:70])=[NH:64])=[O:73])=[O:68]

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-ClbK-PKS metacycM:C14-N-but-mal-Cyclo-Ac-G-C-G-ClbK-PKS	myristoyl-D-asparaginyl-butan-2-aminyl-malonyl-1-aminocyclopropane-1-carboxyl-acetyl-aminomethyl-1,3-thiazole-4-carboxy-glycyl-[ClbK polyketide synthase]