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CHEBI:82812 - diltiazem(1+)

ChEBI IDCHEBI:82812
ChEBI Namediltiazem(1+)
Stars
DefinitionAn ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of diltiazem. The major species at pH 7.3.
Last Modified29 August 2014
SubmitterGareth Owen
DownloadsMolfile
FormulaC22H27N2O4S
Net Charge+1
Average Mass415.535
Monoisotopic Mass415.16860
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m1/s1
InChIKeyHSUGRBWQSSZJOP-RTWAWAEBSA-O
Roles Classification
Biological Roles:
calcium channel blocker  One of a class of drugs that acts by selective inhibition of calcium influx through cell membranes or on the release and binding of calcium in intracellular pools.
histamine agonist  A drug that binds to and activates histamine receptors. Although they have been suggested for a variety of clinical applications, histamine agonists have so far been more widely used in research than therapeutically.
Applications:
vasodilator agent  A drug used to cause dilation of the blood vessels.
histamine agonist  A drug that binds to and activates histamine receptors. Although they have been suggested for a variety of clinical applications, histamine agonists have so far been more widely used in research than therapeutically.
ChEBI Ontology
Outgoing Relation(s)
diltiazem(1+) (CHEBI:82812) has role calcium channel blocker (CHEBI:38215)
diltiazem(1+) (CHEBI:82812) has role histamine agonist (CHEBI:35678)
diltiazem(1+) (CHEBI:82812) has role vasodilator agent (CHEBI:35620)
diltiazem(1+) (CHEBI:82812) is a ammonium ion derivative (CHEBI:35274)
diltiazem(1+) (CHEBI:82812) is conjugate acid of diltiazem (CHEBI:101278)
diltiazem(1+) (CHEBI:82812) is enantiomer of ent-diltiazem(1+) (CHEBI:82816)
Incoming Relation(s)
diltiazem hydrochloride (CHEBI:645509) has part diltiazem(1+) (CHEBI:82812)
diltiazem (CHEBI:101278) is conjugate base of diltiazem(1+) (CHEBI:82812)
ent-diltiazem(1+) (CHEBI:82816) is enantiomer of diltiazem(1+) (CHEBI:82812)
IUPAC Name 
2-[(2S,3S)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium