Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JUE : Summary

Code

JUE

One-letter code

X

Molecule name

~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide

Formula

C24 H25 N3 O4

Formal charge

0

Molecular weight

419.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)[CH](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)c1ccc(cc1)NC(=O)C(c2ccc(cc2)OC)NC(=O)C3=CCC(=O)N=C3
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@@H](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)c1ccc(cc1)NC(=O)[C@@H](c2ccc(cc2)OC)NC(=O)C3=CCC(=O)N=C3

IUPAC InChI

InChI=1S/C24H25N3O4/c1-15(2)16-4-9-19(10-5-16)26-24(30)22(17-6-11-20(31-3)12-7-17)27-23(29)18-8-13-21(28)25-14-18/h4-12,14-15,22H,13H2,1-3H3,(H,26,30)(H,27,29)/t22-/m1/s1

IUPAC InChI key

YAYNXABYSCGEEK-JOCHJYFZSA-N
JUE

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-28

Last modified at

2019-06-28

Status

Released

Obsoleted

Not Assigned