Chemical Components in the PDB

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5KN : Summary

Code

5KN

One-letter code

X

Molecule name

2,4-di(morpholin-4-yl)aniline

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-di(morpholin-4-yl)aniline
OpenEye OEToolkits 1.9.2 2,4-dimorpholin-4-ylaniline

Formula

C14 H21 N3 O2

Formal charge

0

Molecular weight

263.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(N)c(cc(c1)N2CCOCC2)N3CCOCC3
SMILES CACTVS 3.385 Nc1ccc(cc1N2CCOCC2)N3CCOCC3
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1N2CCOCC2)N3CCOCC3)N
Canonical SMILES CACTVS 3.385 Nc1ccc(cc1N2CCOCC2)N3CCOCC3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1N2CCOCC2)N3CCOCC3)N

IUPAC InChI

InChI=1S/C14H21N3O2/c15-13-2-1-12(16-3-7-18-8-4-16)11-14(13)17-5-9-19-10-6-17/h1-2,11H,3-10,15H2

IUPAC InChI key

VEMKXLKXBFHADY-UHFFFAOYSA-N
5KN

wwPDB Information

Atom count

40 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-13

Last modified at

2017-03-24

Status

Released

Obsoleted

Not Assigned