BioLiP

PDB

BioLiP

PDB CCD ID:

RDT

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O4 S

InChI:

InChI=1S/C12H18N2O4S/c1-8-10-7-12(18-3)11(17-2)6-9(10)4-5-14(8)19(13,15)16/h6-8H,4-5H2,1-3H3,(H2,13,15,16)/t8-/m1/s1

InChIKey:

GUJQIHRSATWPQA-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc2CCN([CH](C)c2cc1OC)[S](N)(=O)=O
CACTVS 3.370	COc1cc2CCN([C@H](C)c2cc1OC)[S](N)(=O)=O
OpenEye OEToolkits 1.7.0	C[C@@H]1c2cc(c(cc2CC[N@]1S(=O)(=O)N)OC)OC
ACDLabs 12.01	O=S(=O)(N)N2C(c1c(cc(OC)c(OC)c1)CC2)C
OpenEye OEToolkits 1.7.0	CC1c2cc(c(cc2CCN1S(=O)(=O)N)OC)OC

Name:

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

ZINC:

ZINC000049110143

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).