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- ChemComp-OBP: 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: OBP
NameName: 2'-hydroxy-1,1'-biphenyl-2-sulfinic acid / Synonyms: 2'-HYDROXYBIPHENYL-2-SULFINIC ACID

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Chemical information

Composition
Formula: C12H10O3S / Number of atoms: 26 / Formula weight: 234.271 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: OBP / Ideal coordinates details: Corina
History
Create componentOct 15, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / 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

ACDLabs 10.04O=S(O)c2c(c1ccccc1O)cccc2
CACTVS 3.385Oc1ccccc1c2ccccc2[S](O)=O
OpenEye OEToolkits 1.7.5c1ccc(c(c1)c2ccccc2S(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1c2ccccc2[S](O)=O
OpenEye OEToolkits 1.7.5c1ccc(c(c1)c2ccccc2[S@@](=O)O)O

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InChI

InChI 1.03InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)

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InChIKey

InChI 1.03HPKSNFTYZHYEKV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-hydroxybiphenyl-2-sulfinic acid
OpenEye OEToolkits 1.5.02-(2-hydroxyphenyl)benzenesulfinic acid

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PDB entries

Showing all 1 items

PDB-2de3:
Crystal structure of DSZB C27S mutant in complex with 2'-hydroxybiphenyl-2-sulfinic acid

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