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CHEBI:84073 - aminocandin

ChEBI IDCHEBI:84073
ChEBI Nameaminocandin
Stars
DefinitionA member of the family of echinocandins that shows broad-spectrum in vitro activity against Aspergillus and Candida spp.
Last Modified15 July 2015
SubmitterSteve
DownloadsMolfile
FormulaC56H79N9O14
Net Charge0
Average Mass1102.297
Monoisotopic Mass1101.57465
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3CC(NCCN)CNC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)Cc4ccc(O)cc4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)cc2)cc1
InChIInChI=1S/C56H79N9O14/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74)/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1
InChIKeyUMNFJRNUJIBDSK-NMVZEWDOSA-N
Wikipedia
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
EC 2.4.1.34 (1,3-beta-glucan synthase) inhibitor  A EC 2.4.1.* (hexosyltransferase) inhibitor that inhibits the action of 1,3-β-glucan synthase (EC 2.4.1.34).
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
Application:
antiinfective agent  A substance used in the prophylaxis or therapy of infectious diseases.
ChEBI Ontology
Outgoing Relation(s)
aminocandin (CHEBI:84073) has role antiinfective agent (CHEBI:35441)
aminocandin (CHEBI:84073) is a aromatic ether (CHEBI:35618)
aminocandin (CHEBI:84073) is a echinocandin (CHEBI:57248)
aminocandin (CHEBI:84073) is a homodetic cyclic peptide (CHEBI:24613)
IUPAC Name 
N-[(2R,6S,9S,14aS,15S,16S,20S,23S,25aS)-11-[(2-aminoethyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-20-(hydroxymethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl]-4'-(octyloxy)biphenyl-4-carboxamide
Synonyms  Source
HMR3270ChEBI
IP960ChEBI
Manual XrefsDatabases
DB05128DrugBank
AminocandinWikipedia
Registry NumbersSources
Reaxys:12385979Reaxys
Citations