Chemical Components in the PDB

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0ML : Summary

Code

0ML

One-letter code

X

Molecule name

(2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide
OpenEye OEToolkits 1.7.0 (2S,3S)-3-azanyl-2-hydroxy-N-[(4-iodophenyl)methyl]butanamide

Formula

C11 H15 I N2 O2

Formal charge

0

Molecular weight

334.153 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Ic1ccc(cc1)CNC(=O)C(O)C(N)C
SMILES CACTVS 3.370 C[CH](N)[CH](O)C(=O)NCc1ccc(I)cc1
SMILES OpenEye OEToolkits 1.7.0 CC(C(C(=O)NCc1ccc(cc1)I)O)N
Canonical SMILES CACTVS 3.370 C[C@H](N)[C@H](O)C(=O)NCc1ccc(I)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H]([C@@H](C(=O)NCc1ccc(cc1)I)O)N

IUPAC InChI

InChI=1S/C11H15IN2O2/c1-7(13)10(15)11(16)14-6-8-2-4-9(12)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)/t7-,10-/m0/s1

IUPAC InChI key

RZRIEDDODBQONL-XVKPBYJWSA-N
0ML

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-02

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned