EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:130979 - (3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

ChEBI IDCHEBI:130979
ChEBI Name(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
Stars
DownloadsMolfile
FormulaC36H44N4O4S
Net Charge0
Average Mass628.839
Monoisotopic Mass628.30833
SMILESCC(C)(O)C#Cc1cccc(-c2nc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)cc3c2[C@H](CCO)N(S(=O)C(C)(C)C)C3)c1
InChIInChI=1S/C36H44N4O4S/c1-35(2,3)45(44)40-23-28-21-30(34(42)37-29-15-18-39(24-29)22-26-10-7-6-8-11-26)38-33(32(28)31(40)16-19-41)27-13-9-12-25(20-27)14-17-36(4,5)43/h6-13,20-21,29,31,41,43H,15-16,18-19,22-24H2,1-5H3,(H,37,42)/t29-,31+,45?/m1/s1
InChIKeySKERTIUSAUMDEU-RUOSAMTMSA-N
ChEBI Ontology
Outgoing Relation(s)
(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CHEBI:130979) is a phenylpyridine (CHEBI:38193)
Manual XrefsDatabases
LSM-42527LINCS