Chemical Components in the PDB

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8RP : Summary

Code

8RP

One-letter code

X

Molecule name

1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethan-1-one
OpenEye OEToolkits 2.0.6 1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethanone

Formula

C13 H17 N O3

Formal charge

0

Molecular weight

235.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(C(C)=O)CCc1cc(c(cc1C2)OC)OC
SMILES CACTVS 3.385 COc1cc2CCN(Cc2cc1OC)C(C)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCc2cc(c(cc2C1)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc2CCN(Cc2cc1OC)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCc2cc(c(cc2C1)OC)OC

IUPAC InChI

InChI=1S/C13H17NO3/c1-9(15)14-5-4-10-6-12(16-2)13(17-3)7-11(10)8-14/h6-7H,4-5,8H2,1-3H3

IUPAC InChI key

OZIRLMGKOFMCJS-UHFFFAOYSA-N
8RP

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-03

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned