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- ChemComp-7DY: N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7DY
NameName: N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide

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Chemical information

Composition
Formula: C27H25ClF3N3O2 / Number of atoms: 61 / Formula weight: 515.955 / Formal charge: 0
Others

5tjv
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7DY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TJV
History
Create componentOct 12, 2016
Modify formulaNov 8, 2016
Modify formulaNov 11, 2016
Initial releaseNov 23, 2016
External linksUniChem / ChemSpider / 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 12.01c1cc(C(F)(F)F)cnc1OC(C)(C(NC(C)C(c2cc(C#N)ccc2)Cc3ccc(cc3)Cl)=O)C
CACTVS 3.385C[CH](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[CH](Cc2ccc(Cl)cc2)c3cccc(c3)C#N
OpenEye OEToolkits 2.0.6CC(C(Cc1ccc(cc1)Cl)c2cccc(c2)C#N)NC(=O)C(C)(C)Oc3ccc(cn3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc2ccc(Cl)cc2)c3cccc(c3)C#N
OpenEye OEToolkits 2.0.6C[C@@H]([C@@H](Cc1ccc(cc1)Cl)c2cccc(c2)C#N)NC(=O)C(C)(C)Oc3ccc(cn3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1

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InChIKey

InChI 1.03QLYKJCMUNUWAGO-GAJHUEQPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide
OpenEye OEToolkits 2.0.6~{N}-[(2~{S},3~{S})-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxy-propanamide

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PDB entries

Showing all 2 items

PDB-5u09:
High-resolution crystal structure of the human CB1 cannabinoid receptor

PDB-9b9y:
Structural mechanism of CB1R binding to peripheral and biased inverse agonists

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