Chemical Components in the PDB

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5WW : Summary

Code

5WW

One-letter code

X

Molecule name

5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.6 5-azanyl-3-(4-methoxyphenyl)-2H-isoquinolin-1-one

Formula

C16 H14 N2 O2

Formal charge

0

Molecular weight

266.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cccc(c3C=C(c1ccc(OC)cc1)N2)N
SMILES CACTVS 3.385 COc1ccc(cc1)C2=Cc3c(N)cccc3C(=O)N2
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C2=Cc3c(N)cccc3C(=O)N2
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2

IUPAC InChI

InChI=1S/C16H14N2O2/c1-20-11-7-5-10(6-8-11)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)

IUPAC InChI key

MMTKUKSRLAPBPM-UHFFFAOYSA-N
5WW

wwPDB Information

Atom count

34 (20 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