[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CHEBI:97344)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:97344 - [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

Take structure to advanced search

ChEBI ID	CHEBI:97344
ChEBI Name	[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
Stars
Downloads	Molfile

Formula	C33H35N5O3S
Net Charge	0
Average Mass	581.742
Monoisotopic Mass	581.24606
SMILES	CC(C)(C)[S@](=O)N1Cc2cc(C(=O)N3CCc4ccccc4C3)nc(-c3cccc(-c4cncnc4)c3)c2[C@@H]1CCO
InChI	InChI=1S/C33H35N5O3S/c1-33(2,3)42(41)38-20-26-16-28(32(40)37-13-11-22-7-4-5-8-25(22)19-37)36-31(30(26)29(38)12-14-39)24-10-6-9-23(15-24)27-17-34-21-35-18-27/h4-10,15-18,21,29,39H,11-14,19-20H2,1-3H3/t29-,42-/m0/s1
InChIKey	YCXBLOUOQVZMFH-WHAQVLKXSA-N

ChEBI Ontology

Outgoing Relation(s)
	[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CHEBI:97344) is a pyrimidines (CHEBI:39447)

Manual Xrefs	Databases
LSM-8723	LINCS