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- ChemComp-0ML: (2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 0ML
NameName: (2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide

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Chemical information

Composition
Formula: C11H15IN2O2 / Number of atoms: 31 / Formula weight: 334.153 / Formal charge: 0
Others

2wpo

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0ML / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WPO / Model coordinates details: not provided
History
Create componentNov 2, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370C[C@H](N)[C@H](O)C(=O)NCc1ccc(I)cc1
OpenEye OEToolkits 1.7.0C[C@@H]([C@@H](C(=O)NCc1ccc(cc1)I)O)N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03RZRIEDDODBQONL-XVKPBYJWSA-N

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SYSTEMATIC NAME

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

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PDB entries

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