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- ChemComp-B66: 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: B66
NameName: 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

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Chemical information

Composition
Formula: C18H16F3N3O5 / Number of atoms: 45 / Formula weight: 411.332 / Formal charge: 0
Others

3b66

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B66 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B66
History
Create componentNov 28, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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(ccc1C#N)NC(O)C(O)(COc2ccc(cc2)[N+]([O-])=O)C
CACTVS 3.341C[C](O)(COc1ccc(cc1)[N+]([O-])=O)[CH](O)Nc2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(COc1ccc(cc1)[N+](=O)[O-])(C(Nc2ccc(c(c2)C(F)(F)F)C#N)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@](O)(COc1ccc(cc1)[N+]([O-])=O)[C@@H](O)Nc2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 1.5.0C[C@](COc1ccc(cc1)[N+](=O)[O-])(C(Nc2ccc(c(c2)C(F)(F)F)C#N)O)O

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InChI

InChI 1.03InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1

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InChIKey

InChI 1.03INVUBEGZQHQAMY-SJORKVTESA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile
OpenEye OEToolkits 1.5.04-[[(2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino]-2-(trifluoromethyl)benzonitrile

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PDB entries

Showing all 1 items

PDB-3b66:
Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-21

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