Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QC3 : Summary

Code

QC3

One-letter code

X

Molecule name

(3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one
OpenEye OEToolkits 2.0.7 (3~{S})-3-(3-chlorophenyl)-1-isoquinolin-4-yl-pyrrolidin-2-one

Formula

C19 H15 Cl N2 O

Formal charge

0

Molecular weight

322.788 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)C1CCN(c2cncc3ccccc23)C1=O
SMILES CACTVS 3.385 Clc1cccc(c1)[CH]2CCN(C2=O)c3cncc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2N3CCC(C3=O)c4cccc(c4)Cl
Canonical SMILES CACTVS 3.385 Clc1cccc(c1)[C@@H]2CCN(C2=O)c3cncc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4)Cl

IUPAC InChI

InChI=1S/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m0/s1

IUPAC InChI key

RNKBROMGPBKNFK-KRWDZBQOSA-N
QC3

wwPDB Information

Atom count

38 (23 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