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- ChemComp-B9T: ~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cycloprop... -

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Basic information

EntryDatabase: PDB chemical components / ID: B9T
NameName: ~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide

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Chemical information

Composition
Formula: C20H19BrF2N4O2 / Number of atoms: 48 / Formula weight: 465.291 / Formal charge: 0
Others

6el7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B9T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EL7
History
Create componentSep 28, 2017
Initial releaseFeb 21, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3
OpenEye OEToolkits 2.0.6CC(C(c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3
OpenEye OEToolkits 2.0.6C[C@@H]([C@@H](c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F

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InChI

InChI 1.03InChI=1S/C20H19BrF2N4O2/c1-11(27-19(28)20(2,22)23)17(14-9-25-18(26-10-14)13-4-5-13)29-16-6-3-12(8-24)7-15(16)21/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,27,28)/t11-,17-/m0/s1

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InChIKey

InChI 1.03LQEPRVHNDMBUPF-GTNSWQLSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide

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PDB entries

Showing all 1 items

PDB-6el7:
Glucocorticoid Receptor in complex with compound 31

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