SEQ2FUN

BioLiP

PDB CCD ID: 6TV
Number of entries in BioLiP: 2
Chemical formula: C14 H19 N3 O2 S
InChI: InChI=1S/C14H19N3O2S/c1-2-7-15-9-10-17-20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11,15,17H,2,7,9-10H2,1H3
InChIKey: CKDFSYRDWGXMGE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCNCCN[S](=O)(=O)c1cccc2cnccc12
OpenEye OEToolkits 2.0.5CCCNCCNS(=O)(=O)c1cccc2c1ccnc2
Name:~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
ChEMBL: CHEMBL343437
ZINC: ZINC000027549726
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).