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- ChemComp-B5R: (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: B5R
NameName: (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

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Chemical information

Composition
Formula: C18H13ClF4N2O3 / Number of atoms: 41 / Formula weight: 416.754 / Formal charge: 0
Others

3b5r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B5R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B5R
History
Create componentNov 28, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04Fc2cc(OCC(O)(C(=O)Nc1cc(c(C#N)cc1)C(F)(F)F)C)ccc2Cl
CACTVS 3.341C[C](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O

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SMILES CANONICAL

CACTVS 3.341C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 1.5.0C[C@](COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O

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InChI

InChI 1.03InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1

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InChIKey

InChI 1.03SSFVOEAXHZGTRJ-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits 1.5.0(2S)-3-(4-chloro-3-fluoro-phenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-propanamide

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PDB entries

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PDB-3b5r:
Crystal structure of the androgen receptor ligand binding domain in complex with SARM C-31

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