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- ChemComp-Y2P: 2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y2P
NameName: 2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-N-methyl-acetamide

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Chemical information

Composition
Formula: C29H27F5N6O4 / Number of atoms: 71 / Formula weight: 618.554 / Formal charge: 0
Others

7lje

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y2P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LJE
History
Create componentJan 29, 2021
Modify nameFeb 5, 2021
Initial releaseMar 17, 2021
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

ACDLabs 12.01N4(C(C1(CC(c2c1ccc(c2)c3cn(nc3)CC(=O)NC)F)NC4=O)=O)CC(N(Cc5ccc(cc5)F)C(C)C(F)(F)F)=O
CACTVS 3.385CNC(=O)Cn1cc(cn1)c2ccc3c(c2)[CH](F)C[C]34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[CH](C)C(F)(F)F)C4=O
OpenEye OEToolkits 2.0.7CC(C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)C3(CC(c4c3ccc(c4)c5cnn(c5)CC(=O)NC)F)NC2=O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)Cn1cc(cn1)c2ccc3c(c2)[C@H](F)C[C@]34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[C@@H](C)C(F)(F)F)C4=O
OpenEye OEToolkits 2.0.7C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)[C@@]3(C[C@H](c4c3ccc(c4)c5cnn(c5)CC(=O)NC)F)NC2=O

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InChI

InChI 1.03InChI=1S/C29H27F5N6O4/c1-16(29(32,33)34)39(12-17-3-6-20(30)7-4-17)25(42)15-40-26(43)28(37-27(40)44)10-23(31)21-9-18(5-8-22(21)28)19-11-36-38(13-19)14-24(41)35-2/h3-9,11,13,16,23H,10,12,14-15H2,1-2H3,(H,35,41)(H,37,44)/t16-,23+,28-/m0/s1

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InChIKey

InChI 1.03SWXCHCQCWFXILM-DAXQEMQKSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(3'R,4S)-3'-fluoro-5'-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}-2,5-dioxo-2',3'-dihydro-1H-spiro[imidazolidine-4,1'-inden]-1-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
OpenEye OEToolkits 2.0.72-[4-[(1~{S},3~{R})-3-fluoranyl-1'-[2-[(4-fluorophenyl)methyl-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]amino]-2-oxidanylidene-ethyl]-2',5'-bis(oxidanylidene)spiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-~{N}-methyl-ethanamide

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PDB entries

Showing all 1 items

PDB-7lje:
Discovery of Spirohydantoins as Selective, Orally Bioavailable Inhibitors of p300/CBP Histone Acetyltransferases

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