CHEBI:66093 - isocomplestatin

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ChEBI Name isocomplestatin
ChEBI ID CHEBI:66093
Definition A heterodetic cyclic peptide which is a atropisomer of complestatin. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C61H45Cl6N7O15
Net Charge 0
Average Mass 1328.76600
Monoisotopic Mass 1325.11048
InChI InChI=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
InChIKey JJGZGELTZPACID-OTLJHNKQSA-N
SMILES CN1[C@@H](Cc2ccc(Oc3cc4cc(-c5ccc6c(C[C@@H](NC(=O)C(=O)c7cc(Cl)c(O)c(Cl)c7)C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c[nH]c6c5)c3O)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1
Metabolite of Species Details
Streptomyces sp. (NCBI:txid1931) axial-chiral isomer of complestatin See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 acid IUPAC
Manual Xref Database
10213850 ChemSpider
View more database links
Registry Number Type Source
7913183 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
11473415 PubMed citation Europe PMC
15898781 PubMed citation Europe PMC
Last Modified
10 October 2012