Chemical Components in the PDB

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MS5 : Summary

Code

MS5

One-letter code

X

Molecule name

7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate

Systematic names

ProgramVersionName
ACDLabs 10.04 7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate
OpenEye OEToolkits 1.6.1 [(2R)-7-methoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate

Formula

C18 H22 N2 O5 S

Formal charge

0

Molecular weight

378.443 Da

SMILES

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

IUPAC 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)

IUPAC InChI key

BNHMNJHBVHWFAX-UHFFFAOYSA-N
MS5

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned