Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QOC : Summary

Code

QOC

One-letter code

X

Molecule name

(3R)-3-(3,4-dichlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-(3,4-dichlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one
OpenEye OEToolkits 2.0.7 (3~{R})-3-(3,4-dichlorophenyl)-1-isoquinolin-4-yl-piperidin-2-one

Formula

C20 H16 Cl2 N2 O

Formal charge

0

Molecular weight

371.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1Cl)C1CCCN(c2cncc3ccccc23)C1=O
SMILES CACTVS 3.385 Clc1ccc(cc1Cl)[CH]2CCCN(C2=O)c3cncc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc(c(c4)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(cc1Cl)[C@H]2CCCN(C2=O)c3cncc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2N3CCC[C@@H](C3=O)c4ccc(c(c4)Cl)Cl

IUPAC InChI

InChI=1S/C20H16Cl2N2O/c21-17-8-7-13(10-18(17)22)16-6-3-9-24(20(16)25)19-12-23-11-14-4-1-2-5-15(14)19/h1-2,4-5,7-8,10-12,16H,3,6,9H2/t16-/m1/s1

IUPAC InChI key

CJNMPNBDTPWBLB-MRXNPFEDSA-N
QOC

wwPDB Information

Atom count

41 (25 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