Chemical Components in the PDB

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92R : Summary

Code

92R

One-letter code

X

Molecule name

3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.6 3-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-one

Formula

C19 H20 N2 O2

Formal charge

0

Molecular weight

308.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cccc(OC)c3C=C(c1ccc(cc1)CN(C)C)N2
SMILES CACTVS 3.385 COc1cccc2C(=O)NC(=Cc12)c3ccc(CN(C)C)cc3
SMILES OpenEye OEToolkits 1.7.6 CN(C)Cc1ccc(cc1)C2=Cc3c(cccc3OC)C(=O)N2
Canonical SMILES CACTVS 3.385 COc1cccc2C(=O)NC(=Cc12)c3ccc(CN(C)C)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)Cc1ccc(cc1)C2=Cc3c(cccc3OC)C(=O)N2

IUPAC InChI

InChI=1S/C19H20N2O2/c1-21(2)12-13-7-9-14(10-8-13)17-11-16-15(19(22)20-17)5-4-6-18(16)23-3/h4-11H,12H2,1-3H3,(H,20,22)

IUPAC InChI key

GXNFWDRMXAHNFL-UHFFFAOYSA-N
92R

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-08

Last modified at

2015-07-02

Status

Released

Obsoleted

Not Assigned