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- ChemComp-RLL: (2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: RLL
NameName: (2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

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Chemical information

Composition
Formula: C23H16F3N3O3 / Number of atoms: 48 / Formula weight: 439.387 / Formal charge: 0
Others

3rll

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RLL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RLL
History
Create componentApr 22, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 12.01FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(C)COc3ccc(C#N)c2ccccc23
CACTVS 3.370C[C](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F
OpenEye OEToolkits 1.7.2CC(COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N)O

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SMILES CANONICAL

CACTVS 3.370C[C@](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F
OpenEye OEToolkits 1.7.2C[C@](COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N)O

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InChI

InChI 1.03InChI=1S/C23H16F3N3O3/c1-22(31,13-32-20-9-7-14(11-27)17-4-2-3-5-18(17)20)21(30)29-16-8-6-15(12-28)19(10-16)23(24,25)26/h2-10,31H,13H2,1H3,(H,29,30)/t22-/m0/s1

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InChIKey

InChI 1.03BCJNRNBOQWJRIM-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits 1.7.2(2S)-3-(4-cyanonaphthalen-1-yl)oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxidanyl-propanamide

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PDB entries

Showing all 1 items

PDB-3rll:
Crystal structure of the T877A androgen receptor ligand binding domain in complex with (S)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-(4-cyanonaphthalen-1-yloxy)-2-hydroxy-2-methylpropanamide

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