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

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atosiban

	Properties	Image
MNX_ID	MNXM42939
reference	chebi:135899
formula	C₄₃H₆₇N₁₁O₁₂S₂
global charge	0
mol weight	994.208
InChIKey	VWXRQYYUEIYXCZ-OBIMUBPZSA-N
InChI	InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
SMILES	CCOC1=CC=C(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)C=C1

MNX internals

InChI (mnx)	InChI=1/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
SMILES (mnx)	[CH3:1][CH2:5][C@H:23]([CH3:3])[C@H:35]1[C:41]([OH:63])=[N:53][C@@H:36]([C@@H:24]([CH3:4])[OH:55])[C:42]([OH:64])=[N:50][C@@H:29]([CH2:20][C:32](=[NH:45])[OH:56])[C:38]([OH:60])=[N:51][C@H:30]([C:43]([N:54]2[CH2:17][CH2:8][CH2:10][C@H:31]2[C:40](=[N:49][C@@H:27]([CH2:9][CH2:7][CH2:16][NH2:44])[C:37](=[N:47][CH2:21][C:33](=[NH:46])[OH:57])[OH:59])[OH:62])=[O:65])[CH2:22][S:68][S:67][CH2:18][CH2:15][C:34]([OH:58])=[N:48][C@H:28]([CH2:19][C:25]2=[CH:12][CH:14]=[C:26]([O:66][CH2:6][CH3:2])[CH:13]=[CH:11]2)[C:39]([OH:61])=[N:52]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:135899 chebi:135899 VWXRQYYUEIYXCZ-OBIMUBPZSA-N	atosiban Antocin II antocin atosiban acetate tractocil tractocile
kegg.drug:D03008 keggD:D03008 VWXRQYYUEIYXCZ-AVTFEHRISA-N	Atosiban (USAN/INN)
hmdb:HMDB0248705 VWXRQYYUEIYXCZ-UHFFFAOYSA-N	Atosiban 5-amino-2-({1-[13-(butan-2-yl)-7-(carbamoylmethyl)-16-[(4-ethoxyphenyl)methyl]-10-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)pentanamide 5-amino-N-(carbamoylmethyl)-2-({1-[7-(carbamoylmethyl)-16-[(4-ethoxyphenyl)methyl]-10-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-13-(sec-butyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)pentanamide
keggD:M_D03008	secondary/obsolete/fantasy identifier