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- ChemComp-UCJ: propan-2-yl hydrogen (S)-methylphosphonate -

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Basic information

EntryDatabase: PDB chemical components / ID: UCJ
NameName: propan-2-yl hydrogen (S)-methylphosphonate

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Chemical information

Composition
Formula: C4H11O3P / Number of atoms: 19 / Formula weight: 138.102 / Formal charge: 0
Others

6wuz

Type: non-polymer / PDB classification: HETAIN / Three letter code: UCJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WUZ
History
Create componentMay 7, 2020
Initial releaseFeb 17, 2021
External linksUniChem / ChemSpider / Brenda / CompTox / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=P(OC(C)C)(O)C
CACTVS 3.385CC(C)O[P](C)(O)=O
OpenEye OEToolkits 2.0.7CC(C)OP(=O)(C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)O[P](C)(O)=O
OpenEye OEToolkits 2.0.7CC(C)OP(=O)(C)O

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InChI

InChI 1.03InChI=1S/C4H11O3P/c1-4(2)7-8(3,5)6/h4H,1-3H3,(H,5,6)

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InChIKey

InChI 1.03GHZKGHQGPXBWSN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01propan-2-yl hydrogen (S)-methylphosphonate
OpenEye OEToolkits 2.0.7methyl(propan-2-yloxy)phosphinic acid

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PDB entries

Showing all 3 items

PDB-6wuz:
Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GB

PDB-6wv1:
Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GB and HI-6

PDB-8p7q:
The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes

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