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- ChemComp-BWE: (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: BWE
NameName: (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide

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Chemical information

Composition
Formula: C24H22FN3O5S2 / Number of atoms: 57 / Formula weight: 515.577 / Formal charge: 0
Others

6esn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BWE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ESN
History
Create componentOct 23, 2017
Initial releaseAug 22, 2018
External linksUniChem / ChemSpider / 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 3.385CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)C(C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C

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InChI

InChI 1.03InChI=1S/C24H22FN3O5S2/c1-4-35(31,32)18-7-5-16(6-8-18)22(27-14(2)29)24(30)28-21-11-17(13-34-21)19-9-15(12-26)10-20(25)23(19)33-3/h5-11,13,22H,4H2,1-3H3,(H,27,29)(H,28,30)/t22-/m1/s1

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InChIKey

InChI 1.03YOJMBDUWFJVSKK-JOCHJYFZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-6esn:
Ligand complex of RORg LBD

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