Chemical Components in the PDB

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F5Z : Summary

Code

F5Z

One-letter code

X

Molecule name

4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide

Formula

C29 H39 N3 O2 S

Formal charge

0

Molecular weight

493.704 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)Cc1ccc2ncccc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3
SMILES OpenEye OEToolkits 2.0.6 CC(C)Cc1ccc2c(c1NS(=O)(=O)c3ccc(cc3)CCCCC4CCN(CC4)C)cccn2
Canonical SMILES CACTVS 3.385 CC(C)Cc1ccc2ncccc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)Cc1ccc2c(c1NS(=O)(=O)c3ccc(cc3)CCCCC4CCN(CC4)C)cccn2

IUPAC InChI

InChI=1S/C29H39N3O2S/c1-22(2)21-25-12-15-28-27(9-6-18-30-28)29(25)31-35(33,34)26-13-10-23(11-14-26)7-4-5-8-24-16-19-32(3)20-17-24/h6,9-15,18,22,24,31H,4-5,7-8,16-17,19-21H2,1-3H3

IUPAC InChI key

ZEJRJRISLHICJV-UHFFFAOYSA-N
F5Z

wwPDB Information

Atom count

74 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-01

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned