Chemical Components in the PDB

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5NN : Summary

Code

5NN

One-letter code

X

Molecule name

5-AMINO-3-PHENYL-1,2-DIHYDROISOQUINOLIN-1-ONE

Systematic names

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

Formula

C15 H12 N2 O

Formal charge

0

Molecular weight

236.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cccc(c3C=C(c1ccccc1)N2)N
SMILES CACTVS 3.385 Nc1cccc2C(=O)NC(=Cc12)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2
Canonical SMILES CACTVS 3.385 Nc1cccc2C(=O)NC(=Cc12)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2

IUPAC InChI

InChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18)

IUPAC InChI key

RGSDXZQBZQATQJ-UHFFFAOYSA-N
5NN

wwPDB Information

Atom count

30 (18 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