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- ChemComp-8RN: 7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8RN
NameName: 7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C22H24BrN3O3S / Number of atoms: 54 / Formula weight: 490.413 / Formal charge: 0
Others

5n9r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8RN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N9R
History
Create componentFeb 28, 2017
Initial releaseDec 6, 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 3.385C[CH](CC(=O)N1CCC(O)(CC1)CN2C=Nc3c(Br)csc3C2=O)c4ccccc4
OpenEye OEToolkits 2.0.6CC(CC(=O)N1CCC(CC1)(CN2C=Nc3c(csc3C2=O)Br)O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=Nc3c(Br)csc3C2=O)c4ccccc4
OpenEye OEToolkits 2.0.6C[C@H](CC(=O)N1CCC(CC1)(CN2C=Nc3c(csc3C2=O)Br)O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C22H24BrN3O3S/c1-15(16-5-3-2-4-6-16)11-18(27)25-9-7-22(29,8-10-25)13-26-14-24-19-17(23)12-30-20(19)21(26)28/h2-6,12,14-15,29H,7-11,13H2,1H3/t15-/m1/s1

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InChIKey

InChI 1.03NRRXSEFLOFZNSO-OAHLLOKOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.67-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-5n9r:
Crystal structure of USP7 in complex with a potent, selective and reversible small-molecule inhibitor

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