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- ChemComp-D6A: (3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: D6A
NameName: (3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol

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Chemical information

Composition
Formula: C13H12F3N3O2 / Number of atoms: 33 / Formula weight: 299.248 / Formal charge: 0
Others

5qb7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D6A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QB7
History
Create componentOct 20, 2017
Initial releaseApr 22, 2020
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

ACDLabs 12.01c1cc(C(F)(F)F)ccc1c2noc(n2)C3CC(O)CN3
CACTVS 3.385O[CH]1CN[CH](C1)c2onc(n2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc(on2)C3CC(CN3)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CN[C@H](C1)c2onc(n2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc(on2)[C@H]3C[C@H](CN3)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C13H12F3N3O2/c14-13(15,16)8-3-1-7(2-4-8)11-18-12(21-19-11)10-5-9(20)6-17-10/h1-4,9-10,17,20H,5-6H2/t9-,10-/m1/s1

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InChIKey

InChI 1.03BFYYUFJLDXZELT-NXEZZACHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
OpenEye OEToolkits 2.0.6(3~{R},5~{R})-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

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PDB entries

Showing all 1 items

PDB-5qb7:
Crystal structure of Endothiapepsin-FRG075 complex

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