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- ChemComp-ZK8: hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphinic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ZK8
NameName: hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphinic acid

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Chemical information

Composition
Formula: C16H21N2O4P / Number of atoms: 44 / Formula weight: 336.323 / Formal charge: 0
Others

8pc7

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZK8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PC7
History
Create componentJun 27, 2023
Initial releaseJul 5, 2023
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCCCC[P](O)(=O)Oc1cccnc1c2ncccc2O
OpenEye OEToolkits 2.0.7CCCCCCP(=O)(O)Oc1cccnc1c2c(cccn2)O

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SMILES CANONICAL

CACTVS 3.385CCCCCC[P](O)(=O)Oc1cccnc1c2ncccc2O
OpenEye OEToolkits 2.0.7CCCCCC[P@@](=O)(O)Oc1cccnc1c2c(cccn2)O

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InChI

InChI 1.06InChI=1S/C16H21N2O4P/c1-2-3-4-5-12-23(20,21)22-14-9-7-11-18-16(14)15-13(19)8-6-10-17-15/h6-11,19H,2-5,12H2,1H3,(H,20,21)

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InChIKey

InChI 1.06QYCWYIQRYAMGGW-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6rky:
STRUCTURE OF ESTER-HYDROLASE EH1AB1 FROM THE METAGENOME OF LAKE ARREO COMPLEXED WITH A DERIVATIVE OF BIPYRIDINE PHOSPHONATE

PDB-8pc7:
STRUCTURE OF ESTER-HYDROLASE EH3 FROM THE METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY) COMPLEXED WITH A DERIVATIVE OF BIPYRIDINE PHOSPHONATE

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