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- ChemComp-UVB: 4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde -

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Basic information

EntryDatabase: PDB chemical components / ID: UVB
NameName: 4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde

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Chemical information

Composition
Formula: C12H15NO4S / Number of atoms: 33 / Formula weight: 269.317 / Formal charge: 0
Others

7nyf

Type: non-polymer / PDB classification: HETAIN / Three letter code: UVB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NYF
History
Create componentMar 23, 2021
Initial releaseJun 9, 2021
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 3.385O[CH]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1C=O)S(=O)(=O)N2CCCC(C2)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1C=O)S(=O)(=O)N2CCC[C@@H](C2)O

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InChI

InChI 1.03InChI=1S/C12H15NO4S/c14-9-10-3-5-12(6-4-10)18(16,17)13-7-1-2-11(15)8-13/h3-6,9,11,15H,1-2,7-8H2/t11-/m0/s1

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InChIKey

InChI 1.03YDKGHQGIUFOPLS-NSHDSACASA-N

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PDB entries

Showing all 1 items

PDB-7nyf:
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-131

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