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

Basic information

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

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 component	Oct 23, 2009
Modify descriptor	Jun 4, 2011
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / Brenda / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 11.02: O=P(O)(C(N)C)CC(C(=O)O)CC(=O)O
• CACTVS 3.352: C[CH](N)[P](O)(=O)C[CH](CC(O)=O)C(O)=O
• OpenEye OEToolkits 1.7.0: CC(N)P(=O)(CC(CC(=O)O)C(=O)O)O

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=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

InChIKey

• InChI 1.03: LWODXTSWCZWQHR-UHNVWZDZSA-N

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

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.