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CHEBI:177442 - Ancriviroc

ChEBI IDCHEBI:177442
ChEBI NameAncriviroc
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H37BrN4O3
Net Charge0
Average Mass557.533
Monoisotopic Mass556.20490
SMILESCCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIInChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26-
InChIKeyZGDKVKUWTCGYOA-BXVZCJGGSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Ancriviroc (CHEBI:177442) is a aromatic carboxylic acid (CHEBI:33859)
Ancriviroc (CHEBI:177442) is a pyridinemonocarboxylic acid (CHEBI:26420)
IUPAC Name 
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone
Manual XrefsDatabases
D03210KEGG DRUG
4586461ChemSpider