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- ChemComp-IJJ: 3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: IJJ
NameName: 3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide

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Chemical information

Composition
Formula: C21H23N3O6 / Number of atoms: 53 / Formula weight: 413.424 / Formal charge: 0
Others

8q0t

Type: non-polymer / PDB classification: HETAIN / Three letter code: IJJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8Q0T
History
Create componentAug 1, 2023
Initial releaseNov 22, 2023
External linksUniChem / ChemSpider / ChEMBL / 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 3.385COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCNC(=O)c2nc(no2)c3ccc(c(c3)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCNC(=O)c2nc(no2)c3ccc(c(c3)OC)OC

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InChI

InChI 1.06InChI=1S/C21H23N3O6/c1-26-15-7-5-13(11-17(15)28-3)9-10-22-20(25)21-23-19(24-30-21)14-6-8-16(27-2)18(12-14)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,25)

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InChIKey

InChI 1.06GVKZOYXTOVFRQE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8q0t:
Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity

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