BioLiP

PDB

BioLiP

PDB CCD ID:

DT7

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O4 S

InChI:

InChI=1S/C11H16N2O4S/c1-16-10-5-8-3-4-13(18(12,14)15)7-9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3,(H2,12,14,15)

InChIKey:

YDCHIXAESCPAOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O
OpenEye OEToolkits 1.7.0	COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)N
OpenEye OEToolkits 1.7.0	COc1cc2c(cc1OC)C[N@@](CC2)S(=O)(=O)N
ACDLabs 11.02	O=S(=O)(N)N2Cc1c(cc(OC)c(OC)c1)CC2

Name:

6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide

ChEMBL:

CHEMBL1089044

ZINC:

ZINC000036924410

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).