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- ChemComp-FJT: ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: FJT
NameName: ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

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Chemical information

Composition
Formula: C18H13ClFN3O4 / Number of atoms: 40 / Formula weight: 389.765 / Formal charge: 0
Others

6h23

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FJT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H23
History
Create componentJul 13, 2018
Initial releaseAug 29, 2018
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / PubChem / ZINC / 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 3.385Fc1ccc(Cc2oc(nn2)C(=O)NCc3ccc4OCOc4c3)c(Cl)c1
OpenEye OEToolkits 2.0.6c1cc2c(cc1CNC(=O)c3nnc(o3)Cc4ccc(cc4Cl)F)OCO2

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(Cc2oc(nn2)C(=O)NCc3ccc4OCOc4c3)c(Cl)c1
OpenEye OEToolkits 2.0.6c1cc2c(cc1CNC(=O)c3nnc(o3)Cc4ccc(cc4Cl)F)OCO2

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InChI

InChI 1.03InChI=1S/C18H13ClFN3O4/c19-13-7-12(20)3-2-11(13)6-16-22-23-18(27-16)17(24)21-8-10-1-4-14-15(5-10)26-9-25-14/h1-5,7H,6,8-9H2,(H,21,24)

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InChIKey

InChI 1.03DDGOMXRMDQDHAN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6h23:
Crystal structure of the hClpP Y118A mutant with an activating small molecule

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