SEQ2FUN

BioLiP

PDB CCD ID: CKI
Number of entries in BioLiP: 5
Chemical formula: C11 H12 Cl N3 O2 S
InChI: InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2
InChIKey: OGKYMFFYOWUTKV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1c2c(c(Cl)cc1)ccnc2)NCCN
OpenEye OEToolkits 1.5.0c1cc(c2ccncc2c1S(=O)(=O)NCCN)Cl
CACTVS 3.341NCCN[S](=O)(=O)c1ccc(Cl)c2ccncc12
Name:N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE
ChEMBL: CHEMBL489157
DrugBank: DB03693
ZINC: ZINC000006415144
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).