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- ChemComp-C0S: 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: C0S
NameName: 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate

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Chemical information

Composition
Formula: C15H11F6N3O3 / Number of atoms: 38 / Formula weight: 395.257 / Formal charge: 0
Others

6ax1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C0S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AX1
History
Create componentSep 7, 2017
Initial releaseDec 27, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01N3(CC(c2nc(c1ccccc1)no2)C3)C(OC(C(F)(F)F)C(F)(F)F)=O
CACTVS 3.385FC(F)(F)C(OC(=O)N1CC(C1)c2onc(n2)c3ccccc3)C(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)C(OC(=O)N1CC(C1)c2onc(n2)c3ccccc3)C(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H11F6N3O3/c16-14(17,18)12(15(19,20)21)26-13(25)24-6-9(7-24)11-22-10(23-27-11)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2

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InChIKey

InChI 1.03MQSOFDLFKHBDFY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
OpenEye OEToolkits 2.0.61,1,1,3,3,3-hexakis(fluoranyl)propan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate

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PDB entries

Showing all 1 items

PDB-6ax1:
Structure of human monoacylglycerol lipase bound to a covalent inhibitor

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