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- ChemComp-J4S: (2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro... -

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Basic information

EntryDatabase: PDB chemical components / ID: J4S
NameName: (2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide

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Chemical information

Composition
Formula: C19H17F3N2O3 / Number of atoms: 44 / Formula weight: 378.345 / Formal charge: 0
Others

6ee4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J4S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EE4
History
Create componentAug 13, 2018
Initial releaseDec 26, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01N(C(C(=O)NO)c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(CC3CC3)=O
CACTVS 3.385ONC(=O)[CH](NC(=O)CC1CC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)CC3CC3

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SMILES CANONICAL

CACTVS 3.385ONC(=O)[C@H](NC(=O)CC1CC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)CC3CC3

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InChI

InChI 1.03InChI=1S/C19H17F3N2O3/c20-14-8-13(9-15(21)17(14)22)11-3-5-12(6-4-11)18(19(26)24-27)23-16(25)7-10-1-2-10/h3-6,8-10,18,27H,1-2,7H2,(H,23,25)(H,24,26)/t18-/m1/s1

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InChIKey

InChI 1.03NTFRXTZRHZAHBL-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
OpenEye OEToolkits 2.0.6(2~{R})-2-(2-cyclopropylethanoylamino)-~{N}-oxidanyl-2-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6ee4:
X-ray crystal structure of Pf-M1 in complex with inhibitor (6m) and catalytic zinc ion

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