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- ChemComp-8W8: 2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)in... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8W8
NameName: 2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide

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Chemical information

Composition
Formula: C25H21F4N3O3 / Number of atoms: 56 / Formula weight: 487.446 / Formal charge: 0
Others

5nft

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8W8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NFT
History
Create componentMar 16, 2017
Initial releaseOct 4, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / 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

CACTVS 3.385COc1cccc(c1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C(c1cccc(c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6C[C@@H]([C@@H](c1cccc(c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1

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InChIKey

InChI 1.03FCNQMDSJHADDFT-WNSKOXEYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide

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PDB entries

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PDB-5nft:
Glucocorticoid Receptor in complex with AZD5423

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