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- ChemComp-LLQ: (2~{S})-2,3-bis(oxidanyl)propane-1-sulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: LLQ
NameName: (2~{S})-2,3-bis(oxidanyl)propane-1-sulfonic acid

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Chemical information

Composition
Formula: C3H8O5S / Number of atoms: 17 / Formula weight: 156.158 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LLQ / Ideal coordinates details: Corina
History
Create componentAug 23, 2019
Initial releaseJun 24, 2020
External linksUniChem / ChemSpider / Brenda / 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 3.385OC[CH](O)C[S](O)(=O)=O
OpenEye OEToolkits 2.0.7C(C(CS(=O)(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H](O)C[S](O)(=O)=O
OpenEye OEToolkits 2.0.7C([C@@H](CS(=O)(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m0/s1

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InChIKey

InChI 1.03YPFUJZAAZJXMIP-VKHMYHEASA-N

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PDB entries

Showing all 4 items

PDB-24ge:
Crystal structure of HpsK from Ruegeria pomeroyi in complex with S-DHPS (2,3-dihydroxypropanesulfonate)

PDB-24gh:
Crystal structure of HpsK from Bilophila wadsworthia in complex with S-DHPS (2,3-dihydroxypropanesulfonate)

PDB-6lon:
Crystal structure of HPSG

PDB-6smy:
Crystal structure of SLA Reductase YihU from E. Coli with NADH and product DHPS

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