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- ChemComp-O8G: 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine -

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Basic information

EntryDatabase: PDB chemical components / ID: O8G
NameName: 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine
Synonyms: 2-azido-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-ethanone

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Chemical information

Composition
Formula: C13H14N6O2S / Number of atoms: 36 / Formula weight: 318.354 / Formal charge: 0
Others

3o8g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O8G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O8G
History
Create componentAug 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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

ACDLabs 12.01[N-]=[N+]=N\CC(=O)N3CCC(c1onc(n1)c2sccc2)CC3
CACTVS 3.370[N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3
OpenEye OEToolkits 1.7.0c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN=[N+]=[N-]

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SMILES CANONICAL

CACTVS 3.370[N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3
OpenEye OEToolkits 1.7.0c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN=[N+]=[N-]

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InChI

InChI 1.03InChI=1S/C13H14N6O2S/c14-18-15-8-11(20)19-5-3-9(4-6-19)13-16-12(17-21-13)10-2-1-7-22-10/h1-2,7,9H,3-6,8H2

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InChIKey

InChI 1.03RJFYHVFZGWNOBV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-azido-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
OpenEye OEToolkits 1.7.02-azido-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-3o8g:
EthR from Mycobacterium tuberculosis in complex with compound BDM14801

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