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- ChemComp-5DL: [(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5DL
NameName: [(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid
Synonyms: (S)-C348

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Chemical information

Composition
Formula: C5H10N3O4P / Number of atoms: 23 / Formula weight: 207.124 / Formal charge: 0
Others

5dnl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5DL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DNL
History
Create componentSep 10, 2015
Initial releaseSep 28, 2016
Modify synonymsMar 1, 2021
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 12.01n1cncn1CC(CP(O)(O)=O)O
CACTVS 3.385O[CH](Cn1cncn1)C[P](O)(O)=O
OpenEye OEToolkits 1.9.2c1ncn(n1)CC(CP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H](Cn1cncn1)C[P](O)(O)=O
OpenEye OEToolkits 1.9.2c1ncn(n1)C[C@@H](CP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)/t5-/m0/s1

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InChIKey

InChI 1.03ZXKJPBBOMRHTCH-YFKPBYRVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid
OpenEye OEToolkits 1.9.2[(2S)-2-oxidanyl-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid

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PDB entries

Showing all 3 items

PDB-5dnl:
Crystal structure of IGPD from Pyrococcus furiosus in complex with (S)-C348

PDB-5ekw:
A. thaliana IGPD2 in complex with the racemate of the triazole-phosphonate inhibitor, C348

PDB-5el9:
A. thaliana IGPD2 in complex with the triazole-phosphonate inhibitor, (S)-C348, to 1.1A resolution

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