Chemical Components in the PDB

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2KN : Summary

Code

2KN

One-letter code

X

Molecule name

N,N',N''-triethylbenzene-1,3,5-tricarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N',N''-triethylbenzene-1,3,5-tricarboxamide
OpenEye OEToolkits 1.7.6 N1,N3,N5-triethylbenzene-1,3,5-tricarboxamide

Formula

C15 H21 N3 O3

Formal charge

0

Molecular weight

291.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC)c1cc(cc(C(=O)NCC)c1)C(=O)NCC
SMILES CACTVS 3.385 CCNC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC
SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC
Canonical SMILES CACTVS 3.385 CCNC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC

IUPAC InChI

InChI=1S/C15H21N3O3/c1-4-16-13(19)10-7-11(14(20)17-5-2)9-12(8-10)15(21)18-6-3/h7-9H,4-6H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)

IUPAC InChI key

OHEQFYRYAKNXEC-UHFFFAOYSA-N
2KN

wwPDB Information

Atom count

42 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-20

Last modified at

2014-03-07

Status

Released

Obsoleted

Not Assigned