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- ChemComp-8QQ: 3-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3~{R})-4,4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8QQ
NameName: 3-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3~{R})-4,4,4-tris(fluoranyl)-3-phenyl-butanoyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one

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Chemical information

Composition
Formula: C29H31F3N6O3 / Number of atoms: 72 / Formula weight: 568.59 / Formal charge: 0
Others

5n9t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8QQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N9T
History
Create componentFeb 27, 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 3.385Cn1nc2C(=O)N(CC3(O)CCN(CC3)C(=O)C[CH](c4ccccc4)C(F)(F)F)C=Nc2c1c5ccc(CN)cc5
OpenEye OEToolkits 2.0.6Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)C(=O)CC(c4ccccc4)C(F)(F)F)O)c5ccc(cc5)CN

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SMILES CANONICAL

CACTVS 3.385Cn1nc2C(=O)N(CC3(O)CCN(CC3)C(=O)C[C@H](c4ccccc4)C(F)(F)F)C=Nc2c1c5ccc(CN)cc5
OpenEye OEToolkits 2.0.6Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)C(=O)C[C@H](c4ccccc4)C(F)(F)F)O)c5ccc(cc5)CN

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InChI

InChI 1.03InChI=1S/C29H31F3N6O3/c1-36-26(21-9-7-19(16-33)8-10-21)24-25(35-36)27(40)38(18-34-24)17-28(41)11-13-37(14-12-28)23(39)15-22(29(30,31)32)20-5-3-2-4-6-20/h2-10,18,22,41H,11-17,33H2,1H3/t22-/m1/s1

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InChIKey

InChI 1.03RLPQYKGBXQQARM-JOCHJYFZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3~{R})-4,4,4-tris(fluoranyl)-3-phenyl-butanoyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-5n9t:
Crystal structure of USP7 in complex with a potent, selective and reversible small-molecule inhibitor

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