SEQ2FUN

BioLiP

PDB CCD ID: 0FZ
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N2 O3 S
InChI: InChI=1S/C16H16N2O3S/c1-21-13-4-7-15-12(10-13)8-9-18-16(15)11-2-5-14(6-3-11)22(17,19)20/h2-7,10H,8-9H2,1H3,(H2,17,19,20)
InChIKey: RZQVMYVIRNCVDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc2c(CCN=C2c3ccc(cc3)[S](N)(=O)=O)c1
ACDLabs 12.01O=S(=O)(N)c3ccc(C1=NCCc2cc(OC)ccc12)cc3
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)CCN=C2c3ccc(cc3)S(=O)(=O)N
Name:4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
ChEMBL: CHEMBL2048925
ZINC: ZINC000084757115
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).