Chemical Components in the PDB

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Q5Z : Summary

Code

Q5Z

One-letter code

X

Molecule name

4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine

Formula

C26 H30 N2 O3

Formal charge

0

Molecular weight

418.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCNCC4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C4CCNCC4
Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCNCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C4CCNCC4

IUPAC InChI

InChI=1S/C26H30N2O3/c1-17-22(20-7-5-18(6-8-20)19-9-11-27-12-10-19)15-28-16-23(17)21-13-24(29-2)26(31-4)25(14-21)30-3/h5-8,13-16,19,27H,9-12H2,1-4H3

IUPAC InChI key

WGZBSMWSGOJXPI-UHFFFAOYSA-N
Q5Z

wwPDB Information

Atom count

61 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-19

Last modified at

2020-05-22

Status

Released

Obsoleted

Not Assigned