SEQ2FUN

BioLiP

PDB CCD ID: B4Z
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N3 O2 S
InChI: InChI=1S/C18H19N3O2S/c22-24(23,18-8-4-7-16-14-19-10-9-17(16)18)21-12-11-20-13-15-5-2-1-3-6-15/h1-10,14,20-21H,11-13H2
InChIKey: ZTJCSTLGCMXYAT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=[S](=O)(NCCNCc1ccccc1)c2cccc3cnccc23
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNCCNS(=O)(=O)c2cccc3c2ccnc3
Name:~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide
ChEMBL: CHEMBL148132
ZINC: ZINC000027554878
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).