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- ChemComp-0V1: (2~{S})-butane-1,2,4-triol -

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Basic information

EntryDatabase: PDB chemical components / ID: 0V1
NameName: (2~{S})-butane-1,2,4-triol / Synonyms: (S)-1,2,4-butanentriol

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Chemical information

Composition
Formula: C4H10O3 / Number of atoms: 17 / Formula weight: 106.12 / Formal charge: 0
Others

7oso

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0V1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OSO
History
Create componentJun 9, 2021
Initial releaseJun 22, 2022
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / PubChem / SureChEMBL / 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 3.385OCC[CH](O)CO
OpenEye OEToolkits 2.0.7C(CO)C(CO)O

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SMILES CANONICAL

CACTVS 3.385OCC[C@H](O)CO
OpenEye OEToolkits 2.0.7C(CO)[C@@H](CO)O

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InChI

InChI 1.03InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/s1

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InChIKey

InChI 1.03ARXKVVRQIIOZGF-BYPYZUCNSA-N

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PDB entries

Showing all 5 items

PDB-7oso:
The crystal structure of Erwinia tasmaniensis levansucrase in complex with (S)-1,2,4-butanentriol

PDB-9we9:
Plasmodium vivax aspartyl-tRNA synthetase in complex with L-Asp, Lanthanide, MOPSO and Butanetriol

PDB-9wec:
Plasmodium vivax aspartyl-tRNA synthetase in complex with AMP, Divalent metals, MOPSO and Butanetriol

PDB-9wed:
Plasmodium vivax aspartyl-tRNA synthetase in complex with AMP, Asp-AMP, Partially occupied ASP, Mg ion and Butanetriol

PDB-9weh:
Plasmodium vivax aspartyl-tRNA synthetase in complex with Asp-AMS, SO4, MOPSO and Butanetriol

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