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- ChemComp-S0S: (3~{R},4~{R})-1,1-bis(oxidanylidene)-4-(pyridin-3-ylmethylamino)t... -

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Basic information

EntryDatabase: PDB chemical components / ID: S0S
NameName: (3~{R},4~{R})-1,1-bis(oxidanylidene)-4-(pyridin-3-ylmethylamino)thiolan-3-ol

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Chemical information

Composition
Formula: C10H14N2O3S / Number of atoms: 30 / Formula weight: 242.295 / Formal charge: 0
Others

5r58

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S0S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R58
History
Create componentMar 3, 2020
Initial releaseJul 1, 2020
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

CACTVS 3.385O[CH]1C[S](=O)(=O)C[CH]1NCc2cccnc2
OpenEye OEToolkits 2.0.6c1cc(cnc1)CNC2CS(=O)(=O)CC2O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1C[S](=O)(=O)C[C@@H]1NCc2cccnc2
OpenEye OEToolkits 2.0.6c1cc(cnc1)CN[C@H]2CS(=O)(=O)C[C@@H]2O

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InChI

InChI 1.03InChI=1S/C10H14N2O3S/c13-10-7-16(14,15)6-9(10)12-5-8-2-1-3-11-4-8/h1-4,9-10,12-13H,5-7H2/t9-,10-/m0/s1

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InChIKey

InChI 1.03HNCRLYXMUJVCNN-UWVGGRQHSA-N

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PDB entries

Showing all 1 items

PDB-5r58:
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13542a

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