Chemical Components in the PDB

pdbe.org/chem
spacer

3KJ : Summary

Code

3KJ

One-letter code

X

Molecule name

N~5~-(N-hydroxy-N-methylcarbamimidoyl)-L-ornithine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~5~-(N-hydroxy-N-methylcarbamimidoyl)-L-ornithine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-5-[(N-methyl-N-oxidanyl-carbamimidoyl)amino]pentanoic acid

Formula

C7 H16 N4 O3

Formal charge

0

Molecular weight

204.227 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H16N4O3/c1-11(14)7(9)10-4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/t5-/m0/s1

IUPAC InChI key

BNNZGZKJTQTHNK-YFKPBYRVSA-N
3KJ

wwPDB Information

Atom count

30 (14 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