Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ILX : Summary

Code

ILX

One-letter code

I

Molecule name

4,5-DIHYDROXYISOLEUCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoic acid (non-preferred name)
OpenEye OEToolkits 1.5.0 (2S,3R,4R)-2-amino-4,5-dihydroxy-3-methyl-pentanoic acid

Formula

C6 H13 N O4

Formal charge

0

Molecular weight

163.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)C(C)C(O)CO
SMILES CACTVS 3.341 C[CH]([CH](N)C(O)=O)[CH](O)CO
SMILES OpenEye OEToolkits 1.5.0 CC(C(CO)O)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 C[C@H]([C@H](N)C(O)=O)[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]([C@H](CO)O)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C6H13NO4/c1-3(4(9)2-8)5(7)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11)/t3-,4-,5-/m0/s1

IUPAC InChI key

SGFRTCOTCWGGHB-YUPRTTJUSA-N
ILX

wwPDB Information

Atom count

24 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ILE

Defined at

2001-10-29

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned