Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QBY : Summary

Code

QBY

One-letter code

X

Molecule name

6-(BENZYLOXY)-4-(ETHYLSULFANYL)-3-[(MORPHOLIN-4-YL)

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (4-ethylsulfanyl-6-phenylmethoxy-quinolin-3-yl)-morpholin-4-yl-methanone

Formula

C23 H24 N2 O3 S

Formal charge

0

Molecular weight

408.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCSc1c(cnc2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4
SMILES OpenEye OEToolkits 1.7.6 CCSc1c2cc(ccc2ncc1C(=O)N3CCOCC3)OCc4ccccc4
Canonical SMILES CACTVS 3.385 CCSc1c(cnc2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.7.6 CCSc1c2cc(ccc2ncc1C(=O)N3CCOCC3)OCc4ccccc4

IUPAC InChI

InChI=1S/C23H24N2O3S/c1-2-29-22-19-14-18(28-16-17-6-4-3-5-7-17)8-9-21(19)24-15-20(22)23(26)25-10-12-27-13-11-25/h3-9,14-15H,2,10-13,16H2,1H3

IUPAC InChI key

INDSTSRQMXNXSG-UHFFFAOYSA-N
QBY

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-06

Last modified at

2017-02-10

Status

Released

Obsoleted

Not Assigned