Chemical Components in the PDB

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QF5 : Summary

Code

QF5

One-letter code

X

Molecule name

N-(isoquinolin-4-yl)-2-phenylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(isoquinolin-4-yl)-2-phenylacetamide
OpenEye OEToolkits 2.0.7 ~{N}-isoquinolin-4-yl-2-phenyl-ethanamide

Formula

C17 H14 N2 O

Formal charge

0

Molecular weight

262.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Cc1ccccc1)Nc1cncc2ccccc21
SMILES CACTVS 3.385 O=C(Cc1ccccc1)Nc2cncc3ccccc23
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)Nc2cncc3c2cccc3
Canonical SMILES CACTVS 3.385 O=C(Cc1ccccc1)Nc2cncc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)Nc2cncc3c2cccc3

IUPAC InChI

InChI=1S/C17H14N2O/c20-17(10-13-6-2-1-3-7-13)19-16-12-18-11-14-8-4-5-9-15(14)16/h1-9,11-12H,10H2,(H,19,20)

IUPAC InChI key

IBEFUXAVGLACIF-UHFFFAOYSA-N
QF5

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

2023-08-18

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned