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- ChemComp-UFX: 4-(4-cyclopropylbuta-1,3-diyn-1-yl)-N-[(2S,3S)-4,4-difluoro-3-hyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: UFX
NameName: 4-(4-cyclopropylbuta-1,3-diyn-1-yl)-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

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Chemical information

Composition
Formula: C19H18F2N2O4 / Number of atoms: 45 / Formula weight: 376.354 / Formal charge: 0
Others

8e4a

Type: non-polymer / PDB classification: HETAIN / Three letter code: UFX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8E4A
History
Create componentAug 18, 2022
Initial releaseAug 23, 2023
External linksUniChem / ChemSpider / 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 12.01FC(F)C(C)(O)C(NC(=O)c1ccc(cc1)C#CC#CC1CC1)C(=O)NO
CACTVS 3.385C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#CC#CC2CC2)C(=O)NO
OpenEye OEToolkits 2.0.7CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2)(C(F)F)O

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SMILES CANONICAL

CACTVS 3.385C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#CC#CC2CC2)C(=O)NO
OpenEye OEToolkits 2.0.7C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2)(C(F)F)O

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InChI

InChI 1.06InChI=1S/C19H18F2N2O4/c1-19(26,18(20)21)15(17(25)23-27)22-16(24)14-10-8-13(9-11-14)5-3-2-4-12-6-7-12/h8-12,15,18,26-27H,6-7H2,1H3,(H,22,24)(H,23,25)/t15-,19+/m1/s1

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InChIKey

InChI 1.06NPTNDHDCCLLFJE-BEFAXECRSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-cyclopropylbuta-1,3-diyn-1-yl)-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
OpenEye OEToolkits 2.0.7~{N}-[(2~{S},3~{S})-4,4-bis(fluoranyl)-3-methyl-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-(4-cyclopropylbuta-1,3-diynyl)benzamide

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PDB entries

Showing all 1 items

PDB-8e4a:
Pseudomonas LpxC in complex with LPC-233

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