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- ChemComp-P8D: phosphinate pseudodipeptide L-Ala-D-Asp -

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Basic information

EntryDatabase: PDB chemical components / ID: P8D
NameName: phosphinate pseudodipeptide L-Ala-D-Asp
Synonyms: (2R)-2-{[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid

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Chemical information

Composition
Formula: C7H14NO6P / Number of atoms: 29 / Formula weight: 239.163 / Formal charge: 0
Others

3k5x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P8D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K5X
History
Create componentOct 23, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 11.02O=P(O)(C(N)C)CC(C(=O)O)CC(=O)O
CACTVS 3.352C[CH](N)[P](O)(=O)C[CH](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0CC(N)P(=O)(CC(CC(=O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.352C[C@H](N)[P](O)(=O)C[C@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0C[C@H](N)[P@@](=O)(C[C@H](CC(=O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C7H14NO6P/c1-4(8)15(13,14)3-5(7(11)12)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5+/m1/s1

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InChIKey

InChI 1.03LWODXTSWCZWQHR-UHNVWZDZSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2R)-2-{[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid
OpenEye OEToolkits 1.6.1(2R)-2-[[[(1R)-1-azanylethyl]-hydroxy-phosphoryl]methyl]butanedioic acid

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PDB entries

Showing all 1 items

PDB-3k5x:
Crystal structure of dipeptidase from Streptomics coelicolor complexed with phosphinate pseudodipeptide L-Ala-D-Asp at 1.4A resolution.

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