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- ChemComp-P5D: (2R)-2-{[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: P5D
NameName: (2R)-2-{[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]methyl}butanedioic acid
Synonyms: L-PHE-D-ASP PHOSPHINATE PSEUDODIPEPTIDE

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Chemical information

Composition
Formula: C13H18NO6P / Number of atoms: 39 / Formula weight: 315.259 / Formal charge: 0
Others

3s2m

Type: PEPTIDE-LIKE / PDB classification: HETAIN / Three letter code: P5D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3S2M
History
Create componentMay 18, 2011
Modify synonymsMay 27, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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(O)C(CC(=O)O)CP(=O)(O)C(N)Cc1ccccc1
CACTVS 3.370N[CH](Cc1ccccc1)[P](O)(=O)C[CH](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(N)P(=O)(CC(CC(=O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@H](N)P(=O)(C[C@H](CC(=O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C13H18NO6P/c14-11(6-9-4-2-1-3-5-9)21(19,20)8-10(13(17)18)7-12(15)16/h1-5,10-11H,6-8,14H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m0/s1

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InChIKey

InChI 1.03HUMGCALEJILOSC-WDEREUQCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-{[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]methyl}butanedioic acid
OpenEye OEToolkits 1.7.2(2R)-2-[[[(1R)-1-azanyl-2-phenyl-ethyl]-oxidanyl-phosphoryl]methyl]butanedioic acid

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PDB entries

Showing all 1 items

PDB-3s2m:
Crystal structure of dipeptidase from Streptomyces coelicolor complexed with phosphinate pseudodipeptide L-Phe-D-Asp

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