EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:66093 - isocomplestatin

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:
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.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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