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CHEBI:65656 - complestatin B

Default Structure
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:
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)
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