Chemical Components in the PDB

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F5Q : Summary

Code

F5Q

One-letter code

X

Molecule name

4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide

Systematic names

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

Formula

C29 H38 N4 O2 S

Formal charge

0

Molecular weight

506.703 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCC(CCCCc2ccc(cc2)[S](=O)(=O)Nc3c(ccc4ncccc34)N5CCCC5)CC1
SMILES OpenEye OEToolkits 2.0.6 CN1CCC(CC1)CCCCc2ccc(cc2)S(=O)(=O)Nc3c4cccnc4ccc3N5CCCC5
Canonical SMILES CACTVS 3.385 CN1CCC(CCCCc2ccc(cc2)[S](=O)(=O)Nc3c(ccc4ncccc34)N5CCCC5)CC1
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCC(CC1)CCCCc2ccc(cc2)S(=O)(=O)Nc3c4cccnc4ccc3N5CCCC5

IUPAC InChI

InChI=1S/C29H38N4O2S/c1-32-21-16-24(17-22-32)8-3-2-7-23-10-12-25(13-11-23)36(34,35)31-29-26-9-6-18-30-27(26)14-15-28(29)33-19-4-5-20-33/h6,9-15,18,24,31H,2-5,7-8,16-17,19-22H2,1H3

IUPAC InChI key

HRSWREJECUVHPS-UHFFFAOYSA-N
F5Q

wwPDB Information

Atom count

74 (36 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