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- ChemComp-9ST: 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9ST
NameName: 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one

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Chemical information

Composition
Formula: C17H21BrN4O / Number of atoms: 44 / Formula weight: 377.279 / Formal charge: 0
Others

5mlj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9ST / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MLJ
History
Create componentDec 6, 2016
Initial releaseDec 20, 2017
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

CACTVS 3.385CN1C[CH](C[CH](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
OpenEye OEToolkits 2.0.6CN1CC(CC(C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
OpenEye OEToolkits 2.0.6CN1C[C@H](C[C@H](C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3

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InChI

InChI 1.03InChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1

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InChIKey

InChI 1.03VZAFGXCWAWRULT-UONOGXRCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-bromanyl-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one

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PDB entries

Showing all 3 items

PDB-5mlj:
Bromodomain of Human GCN5 with 4-bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one

PDB-7blb:
BAZ2A bromodomain in complex with GSK4027 chemical probe

PDB-7k6r:
Crystal structure of the bromodomain (BD) of human Bromodomain and PHD finger-containing Transcription Factor (BPTF) bound to GSK4027

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