Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

R4E : Summary

Code

R4E

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C14 H18 N2 O

Formal charge

0

Molecular weight

230.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2cccc(c2C=C(N1)CCCCC)N
SMILES CACTVS 3.385 CCCCCC1=Cc2c(N)cccc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 CCCCCC1=Cc2c(cccc2N)C(=O)N1
Canonical SMILES CACTVS 3.385 CCCCCC1=Cc2c(N)cccc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCC1=Cc2c(cccc2N)C(=O)N1

IUPAC InChI

InChI=1S/C14H18N2O/c1-2-3-4-6-10-9-12-11(14(17)16-10)7-5-8-13(12)15/h5,7-9H,2-4,6,15H2,1H3,(H,16,17)

IUPAC InChI key

LHCBLZMUDUKRFG-UHFFFAOYSA-N
R4E

wwPDB Information

Atom count

35 (17 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

2015-07-24

Status

Released

Obsoleted

Not Assigned