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- ChemComp-E3N: 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: E3N
NameName: 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea

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Chemical information

Composition
Formula: C21H30F3N3O5S / Number of atoms: 63 / Formula weight: 493.54 / Formal charge: 0
Others

6fr2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E3N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FR2
History
Create componentFeb 16, 2018
Initial releaseSep 12, 2018
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 3.385CC(C)[S](=O)(=O)N1CCC2(CC1)C[CH](CCO2)NC(=O)NCc3ccc(OC(F)(F)F)cc3
OpenEye OEToolkits 2.0.6CC(C)S(=O)(=O)N1CCC2(CC1)CC(CCO2)NC(=O)NCc3ccc(cc3)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)[S](=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O)NCc3ccc(OC(F)(F)F)cc3
OpenEye OEToolkits 2.0.6CC(C)S(=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O)NCc3ccc(cc3)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C21H30F3N3O5S/c1-15(2)33(29,30)27-10-8-20(9-11-27)13-17(7-12-31-20)26-19(28)25-14-16-3-5-18(6-4-16)32-21(22,23)24/h3-6,15,17H,7-14H2,1-2H3,(H2,25,26,28)/t17-/m0/s1

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InChIKey

InChI 1.03BZTKUYQNORQBRG-KRWDZBQOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea

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PDB entries

Showing all 1 items

PDB-6fr2:
Soluble epoxide hydrolase in complex with LK864

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