Chemical Components in the PDB

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FIO : Summary

Code

FIO

One-letter code

R

Molecule name

N~5~-[(1E)-2-fluoroethanimidoyl]-L-ornithine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~5~-[(1E)-2-fluoroethanimidoyl]-L-ornithine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-5-(2-fluoranylethanimidoylamino)pentanoic acid

Formula

C7 H14 F N3 O2

Formal charge

0

Molecular weight

191.203 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H14FN3O2/c8-4-6(10)11-3-1-2-5(9)7(12)13/h5H,1-4,9H2,(H2,10,11)(H,12,13)/t5-/m0/s1

IUPAC InChI key

VHLCDEVOVRFHAP-YFKPBYRVSA-N
FIO

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ARG

Defined at

2012-02-17

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned