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- ChemComp-L2J: N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: L2J
NameName: N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide

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Chemical information

Composition
Formula: C25H23F3N2O5S / Number of atoms: 59 / Formula weight: 520.521 / Formal charge: 0
Others

6nts

Type: non-polymer / PDB classification: HETAIN / Three letter code: L2J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NTS
History
Create componentJan 31, 2019
Other modificationApr 29, 2020
Initial releaseMay 6, 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

ACDLabs 12.01c3cc2N(c1ccccc1Oc2cc3)C4CCCC(C4O)NS(c5ccc(cc5)OC(F)(F)F)(=O)=O
CACTVS 3.385O[CH]1[CH](CCC[CH]1N2c3ccccc3Oc4ccccc24)N[S](=O)(=O)c5ccc(OC(F)(F)F)cc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(c3ccccc3O2)C4CCCC(C4O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@@H](CCC[C@@H]1N2c3ccccc3Oc4ccccc24)N[S](=O)(=O)c5ccc(OC(F)(F)F)cc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(c3ccccc3O2)[C@H]4CCC[C@H]([C@@H]4O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H23F3N2O5S/c26-25(27,28)35-16-12-14-17(15-13-16)36(32,33)29-18-6-5-9-21(24(18)31)30-19-7-1-3-10-22(19)34-23-11-4-2-8-20(23)30/h1-4,7-8,10-15,18,21,24,29,31H,5-6,9H2/t18-,21+,24+/m1/s1

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InChIKey

InChI 1.03WGKGADVPRVLHHZ-ZHRMCQFGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7~{N}-[(1~{R},2~{R},3~{S})-2-oxidanyl-3-phenoxazin-10-yl-cyclohexyl]-4-(trifluoromethyloxy)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-6nts:
Protein Phosphatase 2A (Aalpha-B56alpha-Calpha) holoenzyme in complex with a Small Molecule Activator of PP2A (SMAP)

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