ChemComp-8XZ: [(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid

Basic information

• Entry: Database: PDB chemical components / ID: 8XZ
• Name: Name: [(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid

Chemical information

Composition

Formula: C₁₃H₁₉O₄PS / Number of atoms: 38 / Formula weight: 302.326 / Formal charge: 0

Others

5nhz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8XZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NHZ

History

Create component	Mar 22, 2017
Initial release	Apr 26, 2017

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Details

SMILES

• CACTVS 3.385: CC(=O)SC[CH](CCCc1ccccc1)[P](O)(O)=O
• OpenEye OEToolkits 2.0.6: CC(=O)SCC(CCCc1ccccc1)P(=O)(O)O

SMILES CANONICAL

• CACTVS 3.385: CC(=O)SC[C@@H](CCCc1ccccc1)[P](O)(O)=O
• OpenEye OEToolkits 2.0.6: CC(=O)SC[C@@H](CCCc1ccccc1)P(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C13H19O4PS/c1-11(14)19-10-13(18(15,16)17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H2,15,16,17)/t13-/m1/s1

InChIKey

• InChI 1.03: YKOSPDLKXQRIKT-CYBMUJFWSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: [(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid

PDB entries

Showing all 1 items

PDB-5nhz:
VIM-2_10b. Metallo-beta-Lactamase Inhibitors by Bioisosteric Replacement: Preparation, Activity and Binding