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- ChemComp-J1G: 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: J1G
NameName: N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclopentanecarboxamide

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Chemical information

Composition
Formula: C20H19F3N2O3 / Number of atoms: 47 / Formula weight: 392.372 / Formal charge: 0
Others

6ea2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J1G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EA2
History
Create componentAug 3, 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(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)C(=O)C3CCCC3
CACTVS 3.385ONC(=O)[CH](NC(=O)C1CCCC1)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)C3CCCC3

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SMILES CANONICAL

CACTVS 3.385ONC(=O)[C@H](NC(=O)C1CCCC1)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)C3CCCC3

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InChI

InChI 1.03InChI=1S/C20H19F3N2O3/c21-15-9-14(10-16(22)17(15)23)11-5-7-12(8-6-11)18(20(27)25-28)24-19(26)13-3-1-2-4-13/h5-10,13,18,28H,1-4H2,(H,24,26)(H,25,27)/t18-/m1/s1

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InChIKey

InChI 1.03IJAKDBBGOMXMQH-GOSISDBHSA-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]cyclopentanecarboxamide
OpenEye OEToolkits 2.0.6~{N}-[(1~{R})-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]cyclopentanecarboxamide

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PDB entries

Showing all 1 items

PDB-6ea2:
X-ray crystal structure of Pf-M1 in complex with inhibitor (6h) and catalytic zinc ion

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