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CHEBI:66093 - isocomplestatin

Default Structure
ChEBI IDCHEBI:66093
ChEBI Nameisocomplestatin
Stars
DefinitionA heterodetic cyclic peptide which is a atropisomer of complestatin. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity.
Last Modified10 October 2012
DownloadsMolfile
FormulaC61H45Cl6N7O15
Net Charge0
Average Mass1328.783
Monoisotopic Mass1325.11048
SMILESCN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3cnc4cc(ccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1
InChIKeyJJGZGELTZPACID-OTLJHNKQSA-N
Species of MetaboliteComponentSourceComments
Streptomyces sp. (ncbitaxon:1931) - PubMed (11473415) axial-chiral isomer of complestatin
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
HIV-1 integrase inhibitor  An inhibitor of HIV-1 integrase, an enzyme required for the integration of the genetic material of the retrovirus into the DNA of the infected cells.
ChEBI Ontology
Outgoing Relation(s)
isocomplestatin (CHEBI:66093) has role HIV-1 integrase inhibitor (CHEBI:67268)
isocomplestatin (CHEBI:66093) has role metabolite (CHEBI:25212)
isocomplestatin (CHEBI:66093) is a cyclic ether (CHEBI:37407)
isocomplestatin (CHEBI:66093) is a heterodetic cyclic peptide (CHEBI:24533)
isocomplestatin (CHEBI:66093) is a organic heterobicyclic compound (CHEBI:27171)
isocomplestatin (CHEBI:66093) is a organochlorine compound (CHEBI:36683)
isocomplestatin (CHEBI:66093) is a polyphenol (CHEBI:26195)
Synonym  Source
(2R)-({[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-{[(3,5-dichloro-4-hydroxyphenyl)(oxo)acetyl]amino}-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3(37),4,6,8(36),9,11,14,31,34-decaen-29-yl]carbonyl}amino)(4-hydroxyphenyl)acetic acidIUPAC
Manual XrefsDatabases
10213850ChemSpider
Registry NumbersSources
Reaxys:7913183Reaxys
Citations