SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C19 H23 Br N2 O6 S

InChI:

InChI=1S/C19H23BrN2O6S/c1-25-16-9-14-11-22(5-4-13(14)8-17(16)28-29(21,23)24)10-12-6-15(20)19(27-3)18(7-12)26-2/h6-9H,4-5,10-11H2,1-3H3,(H2,21,23,24)

InChIKey:

AAQOREQGNICBFR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cc(cc(c1OC)Br)CN2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N
CACTVS 3.385	COc1cc2CN(CCc2cc1O[S](N)(=O)=O)Cc3cc(Br)c(OC)c(OC)c3

Name:

[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate

ChEMBL:

ZINC:

ZINC000473133947

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).