Chemical Components in the PDB

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IOR : Summary

Code

IOR

One-letter code

R

Molecule name

N~5~-[(5R)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-L-ornithine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~5~-[(5R)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-L-ornithine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-5-[[(5R)-5-methyl-4-oxidanylidene-1,5-dihydroimidazol-2-yl]amino]pentanoic acid

Formula

C9 H16 N4 O3

Formal charge

0

Molecular weight

228.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N=C(NCCCC(C(=O)O)N)NC1C
SMILES CACTVS 3.385 C[CH]1NC(=NC1=O)NCCC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1C(=O)N=C(N1)NCCCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 C[C@H]1NC(=NC1=O)NCCC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1C(=O)N=C(N1)NCCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H16N4O3/c1-5-7(14)13-9(12-5)11-4-2-3-6(10)8(15)16/h5-6H,2-4,10H2,1H3,(H,15,16)(H2,11,12,13,14)/t5-,6+/m1/s1

IUPAC InChI key

KGQMQNPFMOBJCY-RITPCOANSA-N
IOR

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ARG

Defined at

2014-05-28

Last modified at

2014-06-20

Status

Released

Obsoleted

Not Assigned