| PDB CCD ID: | MS5 |
| Number of entries in BioLiP: | 1 |
| 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 |
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