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- ChemComp-IKG: ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IKG
NameName: ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
Synonyms: ACV thioaldehyde

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Chemical information

Composition
Formula: C24H23N5O5 / Number of atoms: 57 / Formula weight: 461.47 / Formal charge: 0
Others

8q0u

Type: non-polymer / PDB classification: HETAIN / Three letter code: IKG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8Q0U
History
Create componentAug 1, 2023
Initial releaseNov 22, 2023
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 3.385COc1ccc(cc1OC)c2noc(n2)C(=O)N[CH](Cc3ccc(cc3)C(=O)N4CCC4)C#N
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)c2nc(on2)C(=O)NC(Cc3ccc(cc3)C(=O)N4CCC4)C#N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC)c2noc(n2)C(=O)N[C@H](Cc3ccc(cc3)C(=O)N4CCC4)C#N
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)c2nc(on2)C(=O)N[C@H](Cc3ccc(cc3)C(=O)N4CCC4)C#N

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InChI

InChI 1.06InChI=1S/C24H23N5O5/c1-32-19-9-8-17(13-20(19)33-2)21-27-23(34-28-21)22(30)26-18(14-25)12-15-4-6-16(7-5-15)24(31)29-10-3-11-29/h4-9,13,18H,3,10-12H2,1-2H3,(H,26,30)/t18-/m1/s1

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InChIKey

InChI 1.06SMNJIXFCHIEXRX-GOSISDBHSA-N

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PDB entries

Showing all 1 items

PDB-8q0u:
Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity

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