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- ChemComp-J4B: ~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: J4B
NameName: ~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide

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Chemical information

Composition
Formula: C18H18F2N2O4 / Number of atoms: 44 / Formula weight: 364.343 / Formal charge: 0
Others

6qj7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J4B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QJ7
History
Create componentJan 23, 2019
Initial releaseFeb 12, 2020
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

CACTVS 3.385CCc1c(C)c(O)ccc1C(=O)NNC(=O)[CH](O)c2cc(F)cc(F)c2
OpenEye OEToolkits 2.0.6CCc1c(c(ccc1C(=O)NNC(=O)C(c2cc(cc(c2)F)F)O)O)C

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SMILES CANONICAL

CACTVS 3.385CCc1c(C)c(O)ccc1C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2
OpenEye OEToolkits 2.0.6CCc1c(c(ccc1C(=O)NNC(=O)[C@H](c2cc(cc(c2)F)F)O)O)C

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InChI

InChI 1.03InChI=1S/C18H18F2N2O4/c1-3-13-9(2)15(23)5-4-14(13)17(25)21-22-18(26)16(24)10-6-11(19)8-12(20)7-10/h4-8,16,23-24H,3H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1

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InChIKey

InChI 1.03SSNAPUUWBPZGOY-INIZCTEOSA-N

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PDB entries

Showing all 1 items

PDB-6qj7:
Difluorophenyl diacylhydrazides: Potent inhibitors of Serum- and Glucocorticoid-inducible Kinase 1 (SGK1)

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