Chemical Components in the PDB

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I58 : Summary

Code

I58

One-letter code

K

Molecule name

4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-N~6~-[(1Z)-ethanimidoyl]-4-fluoro-L-lysine
OpenEye OEToolkits 1.5.0 (2S,4R)-2-amino-6-(ethanimidoylamino)-4-fluoro-hexanoic acid

Formula

C8 H16 F N3 O2

Formal charge

0

Molecular weight

205.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(CCNC(=[N@H])C)CC(N)C(=O)O
SMILES CACTVS 3.341 CC(=N)NCC[CH](F)C[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(C)NCCC(CC(C(=O)O)N)F
Canonical SMILES CACTVS 3.341 CC(=N)NCC[C@@H](F)C[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/C)\NCC[C@H](C[C@@H](C(=O)O)N)F

IUPAC InChI

InChI=1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1

IUPAC InChI key

LTCJJIZTKXNFGK-RQJHMYQMSA-N
I58

wwPDB Information

Atom count

30 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

LYS

Defined at

2003-10-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned