SEQ2FUN

BioLiP

PDB CCD ID: UHI
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N O4 S
InChI: InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3
InChIKey: UWZAJPITKGWMFJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CS(=O)(=O)c1cc(C2=CN(C)C(=O)c3ccccc23)c(OCC2CC2)cc1
CACTVS 3.385CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)S(=O)(=O)C
Name:(4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one;
Trotabresib
ChEMBL: CHEMBL4650366
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).