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CHEBI:65656 - complestatin B

ChEBI IDCHEBI:65656
ChEBI Namecomplestatin B
Stars
DefinitionA heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 3-hydroxy-2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces.
Last Modified24 October 2012
DownloadsMolfile
FormulaC61H45Cl6N7O17
Net Charge0
Average Mass1360.781
Monoisotopic Mass1357.10031
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)CC3(O)C(=O)Nc4cc(ccc43)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C61H45Cl6N7O17/c1-74-42(54(82)73-47(59(87)88)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)91-43-21-26-13-32(49(43)77)25-6-11-33-40(20-25)69-60(89)61(33,90)22-41(68-57(85)48(76)29-18-38(66)52(80)39(67)19-29)53(81)70-45(27-14-34(62)50(78)35(63)15-27)55(83)71-44(26)56(84)72-46(58(74)86)28-16-36(64)51(79)37(65)17-28/h2-11,13-21,41-42,44-47,75,77-80,90H,12,22H2,1H3,(H,68,85)(H,69,89)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t41-,42+,44-,45-,46-,47-,61?/m1/s1
InChIKeyNGSUYOQYYVLKJJ-NAZRFLCCSA-N
Species of MetaboliteComponentSourceComments
Streptomyces sp. (ncbitaxon:1931) - PubMed (11473415)
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)
complestatin B (CHEBI:65656) has role HIV-1 integrase inhibitor (CHEBI:67268)
complestatin B (CHEBI:65656) has role metabolite (CHEBI:25212)
complestatin B (CHEBI:65656) is a cyclic ether (CHEBI:37407)
complestatin B (CHEBI:65656) is a heterodetic cyclic peptide (CHEBI:24533)
complestatin B (CHEBI:65656) is a indoles (CHEBI:24828)
complestatin B (CHEBI:65656) is a organochlorine compound (CHEBI:36683)
complestatin B (CHEBI:65656) is a polyphenol (CHEBI:26195)
Synonym  Source
neuroprotectin BChEBI
Registry NumbersSources
Reaxys:8894941Reaxys
Citations