BioLiP

PDB

BioLiP

PDB CCD ID:

MS5

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 O5 S

InChI:

InChI=1S/C18H22N2O5S/c1-23-16-5-3-4-13(8-16)11-20-7-6-14-9-18(25-26(19,21)22)17(24-2)10-15(14)12-20/h3-5,8-10H,6-7,11-12H2,1-2H3,(H2,19,21,22)

InChIKey:

BNHMNJHBVHWFAX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(Oc1c(OC)cc2c(c1)CCN(C2)Cc3cccc(OC)c3)N
OpenEye OEToolkits 1.6.1	COc1cccc(c1)CN2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N
OpenEye OEToolkits 1.6.1	COc1cccc(c1)C[N@]2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N
CACTVS 3.352	COc1cccc(CN2CCc3cc(O[S](N)(=O)=O)c(OC)cc3C2)c1

Name:

7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate;
2-(3-methoxybenzyl)-6-O-sulfamoyl-7-methoxy-1,2,3,4-tetrahydroisoquinoline

ChEMBL:

CHEMBL1234474

ZINC:

ZINC000058650889

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).