Chemical Components in the PDB

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QX9 : Summary

Code

QX9

One-letter code

X

Molecule name

2-(3-chlorophenyl)-N-(6-methylisoquinolin-4-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chlorophenyl)-N-(6-methylisoquinolin-4-yl)acetamide
OpenEye OEToolkits 2.0.7 2-(3-chlorophenyl)-~{N}-(6-methylisoquinolin-4-yl)ethanamide

Formula

C18 H15 Cl N2 O

Formal charge

0

Molecular weight

310.778 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)CC(=O)Nc1cncc2ccc(C)cc21
SMILES CACTVS 3.385 Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C18H15ClN2O/c1-12-5-6-14-10-20-11-17(16(14)7-12)21-18(22)9-13-3-2-4-15(19)8-13/h2-8,10-11H,9H2,1H3,(H,21,22)

IUPAC InChI key

BSUXNZPXAUGDQM-UHFFFAOYSA-N
QX9

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-21

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned