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- ChemComp-ZPH: methyl (2S)-2-{[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphor... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZPH
NameName: methyl (2S)-2-{[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoate
Synonyms: LP(0)PHEOMe

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Chemical information

Composition
Formula: C15H24NO5P / Number of atoms: 46 / Formula weight: 329.329 / Formal charge: 0
Others

1ppl

Type: peptide-like / PDB classification: HETAIN / Three letter code: ZPH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1PPL / Model coordinates details: not provided
History
Create componentOct 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 12.01O=C(OC)C(OP(=O)(O)C(N)CC(C)C)Cc1ccccc1
CACTVS 3.370COC(=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](N)CC(C)C
OpenEye OEToolkits 1.7.0CC(C)CC(N)P(=O)(O)OC(Cc1ccccc1)C(=O)OC

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SMILES CANONICAL

CACTVS 3.370COC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@@H](N)CC(C)C
OpenEye OEToolkits 1.7.0CC(C)C[C@H](N)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)OC

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InChI

InChI 1.03InChI=1S/C15H24NO5P/c1-11(2)9-14(16)22(18,19)21-13(15(17)20-3)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,16H2,1-3H3,(H,18,19)/t13-,14+/m0/s1

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InChIKey

InChI 1.03MZRFVGOVBKFRCQ-UONOGXRCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2S)-2-{[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoate
OpenEye OEToolkits 1.7.0[(1R)-1-azanyl-3-methyl-butyl]-[(2S)-1-methoxy-1-oxo-3-phenyl-propan-2-yl]oxy-phosphinic acid

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