SEQ2FUN

BioLiP

PDB CCD ID: IQS
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N3 O2 S
InChI: InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
InChIKey: PJWUXKNZVMEPPH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CNCCN[S](=O)(=O)c1cccc2cnccc12
ACDLabs 10.04O=S(=O)(c1cccc2c1ccnc2)NCCNC
OpenEye OEToolkits 1.5.0CNCCNS(=O)(=O)c1cccc2c1ccnc2
Name:N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE;
H-8
ChEMBL: CHEMBL148333
DrugBank: DB07997
ZINC: ZINC000002043206
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).