Chemical Components in the PDB

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NGJ : Summary

Code

NGJ

One-letter code

X

Molecule name

5-amino-3-ethylisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-3-ethylisoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.6 5-azanyl-3-ethyl-2H-isoquinolin-1-one

Formula

C11 H12 N2 O

Formal charge

0

Molecular weight

188.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2cccc(c2C=C(N1)CC)N
SMILES CACTVS 3.385 CCC1=Cc2c(N)cccc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 CCC1=Cc2c(cccc2N)C(=O)N1
Canonical SMILES CACTVS 3.385 CCC1=Cc2c(N)cccc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC1=Cc2c(cccc2N)C(=O)N1

IUPAC InChI

InChI=1S/C11H12N2O/c1-2-7-6-9-8(11(14)13-7)4-3-5-10(9)12/h3-6H,2,12H2,1H3,(H,13,14)

IUPAC InChI key

RCAAJXYONDUGJS-UHFFFAOYSA-N
NGJ

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-07

Last modified at

2015-07-24

Status

Released

Obsoleted

Not Assigned