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- ChemComp-4GX: (4-amino-1,2,5-oxadiazol-3-yl)[4-(pyridin-2-ylmethyl)piperazin-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4GX
NameName: (4-amino-1,2,5-oxadiazol-3-yl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

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Chemical information

Composition
Formula: C13H16N6O2 / Number of atoms: 37 / Formula weight: 288.305 / Formal charge: 0
Others

4yqi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4GX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YQI
History
Create componentMar 18, 2015
Initial releaseMar 16, 2016
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01n3c(c(C(N1CCN(CC1)Cc2ccccn2)=O)no3)N
CACTVS 3.385Nc1nonc1C(=O)N2CCN(CC2)Cc3ccccn3
OpenEye OEToolkits 1.9.2c1ccnc(c1)CN2CCN(CC2)C(=O)c3c(non3)N

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SMILES CANONICAL

CACTVS 3.385Nc1nonc1C(=O)N2CCN(CC2)Cc3ccccn3
OpenEye OEToolkits 1.9.2c1ccnc(c1)CN2CCN(CC2)C(=O)c3c(non3)N

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InChI

InChI 1.03InChI=1S/C13H16N6O2/c14-12-11(16-21-17-12)13(20)19-7-5-18(6-8-19)9-10-3-1-2-4-15-10/h1-4H,5-9H2,(H2,14,17)

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InChIKey

InChI 1.03IBQSBIBAFXRXMH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-amino-1,2,5-oxadiazol-3-yl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
OpenEye OEToolkits 1.9.2(4-azanyl-1,2,5-oxadiazol-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-4yqi:
Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds

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