SEQ2FUN

BioLiP

PDB CCD ID: 1H9
Number of entries in BioLiP: 1
Chemical formula: C18 H12 Br N O2 S
InChI: InChI=1S/C18H12BrNO2S/c19-12-3-1-2-11(8-12)10-22-13-4-5-14-16(9-13)15-6-7-23-18(15)20-17(14)21/h1-9H,10H2,(H,20,21)
InChIKey: YIOCXMXACLICDU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)COc2ccc3c(c2)-c4ccsc4NC3=O
CACTVS 3.385Brc1cccc(COc2ccc3C(=O)Nc4sccc4c3c2)c1
Name:8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one
ChEMBL: CHEMBL5078132
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).