Chemical Components in the PDB

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NYJ : Summary

Code

NYJ

One-letter code

X

Molecule name

4,5-dimethyl-3-phenylisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4,5-dimethyl-3-phenylisoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.6 4,5-dimethyl-3-phenyl-2H-isoquinolin-1-one

Formula

C17 H15 N O

Formal charge

0

Molecular weight

249.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cccc(c3C(=C(c1ccccc1)N2)C)C
SMILES CACTVS 3.385 Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C
Canonical SMILES CACTVS 3.385 Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C

IUPAC InChI

InChI=1S/C17H15NO/c1-11-7-6-10-14-15(11)12(2)16(18-17(14)19)13-8-4-3-5-9-13/h3-10H,1-2H3,(H,18,19)

IUPAC InChI key

GRSACGLQNOTJPL-UHFFFAOYSA-N
NYJ

wwPDB Information

Atom count

34 (19 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