(1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]methyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid (CHEBI:149942)

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CHEBI:149942 - (1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]methyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

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ChEBI ID	CHEBI:149942
ChEBI Name	(1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]methyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
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Formula	C81H79Cl2N11O25S2
Net Charge	0
Average Mass	1741.615
Monoisotopic Mass	1739.40670
SMILES	[H][C@@]12Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@]([H])(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@]3([H])NC(=O)[C@]([H])(NC(O)[C@]4([H])NC(=O)[C@@]([H])(NC1=O)c1cc(O)cc(c1)Oc1cc(ccc1O)C(n1cc(CN4C(=O)C(SCCCC)=C(SCCCC)C4=O)nn1)C(=O)N2)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC3=O
InChI	InChI=1S/C81H79Cl2N11O25S2/c1-4-6-16-120-70-71(121-17-7-5-2)79(112)93(78(70)111)30-40-31-94(92-91-40)65-36-10-13-50(100)54(24-36)115-43-21-38(20-41(97)27-43)60-74(107)88-61-39-25-55(116-52-14-8-34(18-46(52)82)19-48(72(105)86-60)85-77(65)110)66(102)56(26-39)117-53-15-11-37(23-47(53)83)69(119-81-63(84-33(3)96)68(104)67(103)57(32-95)118-81)64-76(109)89-62(80(113)114)45-28-42(98)29-51(101)58(45)44-22-35(9-12-49(44)99)59(73(106)90-64)87-75(61)108/h8-15,18,20-29,31,48,57,59-65,67-69,75,81,87,95,97-104,108H,4-7,16-17,19,30,32H2,1-3H3,(H,84,96)(H,85,110)(H,86,105)(H,88,107)(H,89,109)(H,90,106)(H,113,114)/t48-,57-,59-,60+,61-,62-,63-,64-,65?,67-,68-,69-,75?,81+/m1/s1
InChIKey	FFEZTYPEGWVUHM-DKDJXXIBSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:	anticoronaviral agent Any antiviral agent which inhibits the activity of coronaviruses.

ChEBI Ontology

Outgoing Relation(s)
	(1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]methyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid (CHEBI:149942) has role anticoronaviral agent (CHEBI:149553)
	(1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]methyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid (CHEBI:149942) is a oligopeptide (CHEBI:25676)