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- ChemComp-LVV: 4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide -

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Basic information

EntryDatabase: PDB chemical components / ID: LVV
NameName: 4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide

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Chemical information

Composition
Formula: C12H17NO2S / Number of atoms: 33 / Formula weight: 239.334 / Formal charge: 0
Others

5qpt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LVV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QPT
History
Create componentMar 15, 2019
Initial releaseAug 21, 2019
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 3.385Cc1ccc(CN2CC[S](=O)(=O)CC2)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CN2CCS(=O)(=O)CC2

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CN2CC[S](=O)(=O)CC2)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CN2CCS(=O)(=O)CC2

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InChI

InChI 1.03InChI=1S/C12H17NO2S/c1-11-2-4-12(5-3-11)10-13-6-8-16(14,15)9-7-13/h2-5H,6-10H2,1H3

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InChIKey

InChI 1.03PBEMXBVPRZGFNM-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-5qpt:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000642a

PDB-5qsp:
PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z2856434929

PDB-5s66:
Tubulin-Z2856434929-complex

PDB-7b68:
Crystal structure of MurE from E.coli in complex with Z57299526

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