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- ChemComp-B68: (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: B68
NameName: (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
Commentagonist*YM

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Chemical information

Composition
Formula: C19H18F3N3O6 / Number of atoms: 49 / Formula weight: 441.358 / Formal charge: 0
Others

3b68

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B68 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B68
History
Create componentNov 29, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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 10.04FC(F)(F)c1cc(ccc1[N+]([O-])=O)NC(=O)C(O)(COc2ccc(cc2)NC(=O)C)C
CACTVS 3.341CC(=O)Nc1ccc(OC[C](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1)OCC(C)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O

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SMILES CANONICAL

CACTVS 3.341CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1)OC[C@@](C)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O

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InChI

InChI 1.03InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1

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InChIKey

InChI 1.03YVXVTLGIDOACBJ-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
OpenEye OEToolkits 1.5.0(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

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PDB entries

Showing all 1 items

PDB-3b68:
Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-4

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