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- ChemComp-6TF: N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TF
NameName: N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
Synonyms: N-(4-fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-ozazolidine]-3'-yl)-N-((S)-1,1,1-trifluoropropan-2-yl)acetamide

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Chemical information

Composition
Formula: C25H24F4N4O5 / Number of atoms: 62 / Formula weight: 536.475 / Formal charge: 0
Others

5kj2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KJ2
History
Create componentJun 20, 2016
Initial releaseSep 27, 2017
Modify synonymsOct 19, 2017
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / PubChem / SureChEMBL / 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 12.01c3cc4C1(C(N(C(=O)O1)CC(N(Cc2ccc(cc2)F)C(C)C(F)(F)F)=O)=O)CCc4cc3NC(NC)=O
CACTVS 3.385CNC(=O)Nc1ccc2c(CC[C]23OC(=O)N(CC(=O)N(Cc4ccc(F)cc4)[CH](C)C(F)(F)F)C3=O)c1
OpenEye OEToolkits 2.0.6CC(C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)C3(CCc4c3ccc(c4)NC(=O)NC)OC2=O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)Nc1ccc2c(CC[C@@]23OC(=O)N(CC(=O)N(Cc4ccc(F)cc4)[C@@H](C)C(F)(F)F)C3=O)c1
OpenEye OEToolkits 2.0.6C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)[C@]3(CCc4c3ccc(c4)NC(=O)NC)OC2=O

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InChI

InChI 1.03InChI=1S/C25H24F4N4O5/c1-14(25(27,28)29)32(12-15-3-5-17(26)6-4-15)20(34)13-33-21(35)24(38-23(33)37)10-9-16-11-18(7-8-19(16)24)31-22(36)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,30,31,36)/t14-,24+/m0/s1

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InChIKey

InChI 1.03VRVJKILQRBSEAG-LFPIHBKWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
OpenEye OEToolkits 2.0.6~{N}-[(4-fluorophenyl)methyl]-2-[(3~{R})-6-(methylcarbamoylamino)-2',4'-bis(oxidanylidene)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5kj2:
The novel p300/CBP inhibitor A-485 uncovers a unique mechanism of action to target AR in castrate resistant prostate cancer

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