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- ChemComp-97A: 4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluorome... -

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Basic information

EntryDatabase: PDB chemical components / ID: 97A
NameName: 4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

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Chemical information

Composition
Formula: C14H13F3N2O2 / Number of atoms: 34 / Formula weight: 298.26 / Formal charge: 0
Others

5v8q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 97A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V8Q
History
Create componentApr 5, 2017
Initial releaseMay 24, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01C1(CC(N(C1CC)c2ccc(C#N)c(C(F)(F)F)c2)=O)O
CACTVS 3.385CC[CH]1[CH](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6CCC1C(CC(=O)N1c2ccc(c(c2)C(F)(F)F)C#N)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1[C@@H](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6CC[C@H]1[C@H](CC(=O)N1c2ccc(c(c2)C(F)(F)F)C#N)O

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InChI

InChI 1.03InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1

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InChIKey

InChI 1.03LJQBTMVNFWIQQC-RYUDHWBXSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
OpenEye OEToolkits 2.0.64-[(2~{S},3~{S})-2-ethyl-3-oxidanyl-5-oxidanylidene-pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-5v8q:
Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs): Part III

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