Chemical Components in the PDB

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QJT : Summary

Code

QJT

One-letter code

X

Molecule name

1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one

Formula

C21 H32 N2 O

Formal charge

0

Molecular weight

328.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
SMILES OpenEye OEToolkits 2.0.7 CCCCC1CCN(CC1)CCCN2c3ccccc3CCC2=O
Canonical SMILES CACTVS 3.385 CCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCC1CCN(CC1)CCCN2c3ccccc3CCC2=O

IUPAC InChI

InChI=1S/C21H32N2O/c1-2-3-7-18-12-16-22(17-13-18)14-6-15-23-20-9-5-4-8-19(20)10-11-21(23)24/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3

IUPAC InChI key

PHMGZAICAOYEAF-UHFFFAOYSA-N
QJT

wwPDB Information

Atom count

56 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-18

Last modified at

2021-10-01

Status

Released

Obsoleted

Not Assigned