Chemical Components in the PDB

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1KJ : Summary

Code

1KJ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N~5~-(N-methoxycarbamimidoyl)-L-ornithine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-5-[(N-methoxycarbamimidoyl)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])NOC
SMILES CACTVS 3.370 CONC(=N)NCCC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CONC(=N)NCCCC(C(=O)O)N
Canonical SMILES CACTVS 3.370 CONC(=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)/NOC

IUPAC InChI

InChI=1S/C7H16N4O3/c1-14-11-7(9)10-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1

IUPAC InChI key

FRTXFDDNHUEGNE-YFKPBYRVSA-N
1KJ

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