CHEBI:102276 - (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid
ChEBI ID CHEBI:102276
Stars This entity has been manually annotated by a third party.
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Formula C25H31N3O4S
Net Charge 0
Average Mass 469.598
Monoisotopic Mass 469.20353
InChI InChI=1S/C25H31N3O4S/c1-25(2,3)33(32)28-16-19-15-20(24(30)31)26-23(22(19)21(28)11-13-29)18-10-6-8-17(14-18)9-7-12-27(4)5/h6,8,10,14-15,21,29H,11-13,16H2,1-5H3,(H,30,31)/t21-,33?/m0/s1
InChIKey DIAWSVIFYKTHOJ-KEDGCLKXSA-N
SMILES CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)O
ChEBI Ontology
Outgoing (3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid (CHEBI:102276) is a phenylpyridine (CHEBI:38193)
Manual Xref Database
LSM-13629 LINCS
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