Chemical Components in the PDB

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QRQ : Summary

Code

QRQ

One-letter code

X

Molecule name

2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole

Formula

C18 H19 N O3 S

Formal charge

0

Molecular weight

329.413 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(CCc2sc3ccccc3n2)cc(OC)c1OC
SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)CCc2nc3ccccc3s2
Canonical SMILES CACTVS 3.385 COc1cc(CCc2sc3ccccc3n2)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)CCc2nc3ccccc3s2

IUPAC InChI

InChI=1S/C18H19NO3S/c1-20-14-10-12(11-15(21-2)18(14)22-3)8-9-17-19-13-6-4-5-7-16(13)23-17/h4-7,10-11H,8-9H2,1-3H3

IUPAC InChI key

FTRLQDNXNMGZPN-UHFFFAOYSA-N
QRQ

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-30

Last modified at

2020-12-18

Status

Released

Obsoleted

Not Assigned