(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-[2-[2-[2-[2-[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]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:149941)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:149941 - (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-[2-[2-[2-[2-[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]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

Take structure to advanced search

ChEBI ID	CHEBI:149941
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-[2-[2-[2-[2-[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]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
Stars
Downloads	Molfile

Formula	C89H95Cl2N11O29S2
Net Charge	0
Average Mass	1917.827
Monoisotopic Mass	1915.51156
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(COCCOCCOCCOCCN4C(=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/C89H95Cl2N11O29S2/c1-4-6-24-132-78-79(133-25-7-5-2)87(120)101(86(78)119)16-17-123-18-19-124-20-21-125-22-23-126-40-48-38-102(100-99-48)73-44-10-13-58(108)62(32-44)127-51-29-46(28-49(105)35-51)68-82(115)96-69-47-33-63(128-60-14-8-42(26-54(60)90)27-56(80(113)94-68)93-85(73)118)74(110)64(34-47)129-61-15-11-45(31-55(61)91)77(131-89-71(92-41(3)104)76(112)75(111)65(39-103)130-89)72-84(117)97-70(88(121)122)53-36-50(106)37-59(109)66(53)52-30-43(9-12-57(52)107)67(81(114)98-72)95-83(69)116/h8-15,26,28-38,56,65,67-73,75-77,83,89,95,103,105-112,116H,4-7,16-25,27,39-40H2,1-3H3,(H,92,104)(H,93,118)(H,94,113)(H,96,115)(H,97,117)(H,98,114)(H,121,122)/t56-,65-,67-,68+,69-,70-,71-,72-,73?,75-,76-,77-,83?,89+/m1/s1
InChIKey	RMWLVPPHDVERTD-PLMFBGDQSA-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-[2-[2-[2-[2-[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]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:149941) 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-[2-[2-[2-[2-[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]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:149941) is a oligopeptide (CHEBI:25676)