Chemical Components in the PDB

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2KJ : Summary

Code

2KJ

One-letter code

X

Molecule name

N~5~-(N-ethoxycarbamimidoyl)-L-ornithine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~5~-(N-ethoxycarbamimidoyl)-L-ornithine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-5-[(N-ethoxycarbamimidoyl)amino]pentanoic acid

Formula

C8 H18 N4 O3

Formal charge

0

Molecular weight

218.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CCCNC(=[N@H])NOCC
SMILES CACTVS 3.370 CCONC(=N)NCCC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCONC(=N)NCCCC(C(=O)O)N
Canonical SMILES CACTVS 3.370 CCONC(=N)NCCC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\NCCC[C@@H](C(=O)O)N)/NOCC

IUPAC InChI

InChI=1S/C8H18N4O3/c1-2-15-12-8(10)11-5-3-4-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12)/t6-/m0/s1

IUPAC InChI key

RVVPNRVWAPOQMA-LURJTMIESA-N
2KJ

wwPDB Information

Atom count

33 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-13

Last modified at

2013-05-10

Status

Released

Obsoleted

Not Assigned