EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:46298 - 3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID

Default Structure
ChEBI IDCHEBI:46298
ChEBI Name3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID
Stars
Last Modified17 October 2009
DownloadsMolfile
FormulaC21H23N3O7S
Net Charge0
Average Mass461.496
Monoisotopic Mass461.12567
SMILES[H]OC(=O)c1c([H])c([H])c([H])c(C([H])([H])C([H])([H])C(=O)N2C([H])([H])c3c([H])c(N([H])S(=O)(=O)O[H])c([H])c([H])c3C([H])([H])[C@@]2([H])C(=O)N([H])C([H])([H])[H])c1[H]
InChIInChI=1S/C21H23N3O7S/c1-22-20(26)18-11-14-6-7-17(23-32(29,30)31)10-16(14)12-24(18)19(25)8-5-13-3-2-4-15(9-13)21(27)28/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28)(H,29,30,31)/t18-/m0/s1
InChIKeyAQIMGTQPGXDDPP-SFHVURJKSA-N
ChEBI Ontology
Outgoing Relation(s)
3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID (CHEBI:46298) is a unclassifieds (CHEBI:27189)
Synonym  Source
3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACIDPDBeChem
Manual XrefsDatabases
UN7PDBeChem