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- ChemComp-X10: N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-bipheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: X10
NameName: N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-N~2~-phenylglycinamide

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Chemical information

Composition
Formula: C22H18F3N3O3 / Number of atoms: 49 / Formula weight: 429.392 / Formal charge: 0
Others

8ex3

Type: non-polymer / PDB classification: HETAIN / Three letter code: X10 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EX3
History
Create componentOct 25, 2022
Initial releaseJan 18, 2023
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 12.01Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)CNc1ccccc1)C(=O)NO
CACTVS 3.385ONC(=O)[CH](NC(=O)CNc1ccccc1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)NCC(=O)NC(c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385ONC(=O)[C@H](NC(=O)CNc1ccccc1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)NCC(=O)N[C@H](c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO

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InChI

InChI 1.06InChI=1S/C22H18F3N3O3/c23-17-10-15(11-18(24)20(17)25)13-6-8-14(9-7-13)21(22(30)28-31)27-19(29)12-26-16-4-2-1-3-5-16/h1-11,21,26,31H,12H2,(H,27,29)(H,28,30)/t21-/m1/s1

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InChIKey

InChI 1.06NAFBHKRYHPXZDP-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-N~2~-phenylglycinamide
OpenEye OEToolkits 2.0.7(2~{R})-~{N}-oxidanyl-2-(2-phenylazanylethanoylamino)-2-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethanamide

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