Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2IJ : Summary

Code

2IJ

One-letter code

X

Molecule name

5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
OpenEye OEToolkits 2.0.7 5-[(3~{S})-1-(iminomethyl)piperidin-3-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

Formula

C24 H24 N4 O3

Formal charge

0

Molecular weight

416.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=CN1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
SMILES CACTVS 3.385 NC(=O)c1cc(cnc1Oc2ccc(Oc3ccccc3)cc2)[CH]4CCCN(C4)C=N
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Oc2ccc(cc2)Oc3c(cc(cn3)C4CCCN(C4)C=N)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1cc(cnc1Oc2ccc(Oc3ccccc3)cc2)[C@@H]4CCCN(C4)C=N
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C\N1CCC[C@H](C1)c2cc(c(nc2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N

IUPAC InChI

InChI=1S/C24H24N4O3/c25-16-28-12-4-5-17(15-28)18-13-22(23(26)29)24(27-14-18)31-21-10-8-20(9-11-21)30-19-6-2-1-3-7-19/h1-3,6-11,13-14,16-17,25H,4-5,12,15H2,(H2,26,29)/b25-16-/t17-/m1/s1

IUPAC InChI key

CLMOAHOTUBCRAU-GGMUZDTOSA-N
2IJ

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-29

Last modified at

2021-10-01

Status

Released

Obsoleted

Not Assigned