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- ChemComp-TQH: ~{N}-[(5-methylfuran-2-yl)methyl]-5-thiophen-2-yl-4~{H}-1,2,4-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: TQH
NameName: ~{N}-[(5-methylfuran-2-yl)methyl]-5-thiophen-2-yl-4~{H}-1,2,4-triazol-3-amine

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Chemical information

Composition
Formula: C12H12N4OS / Number of atoms: 30 / Formula weight: 260.315 / Formal charge: 0
Others

7bhj

Type: non-polymer / PDB classification: HETAIN / Three letter code: TQH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BHJ
History
Create componentJan 12, 2021
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / ChEBI / 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 3.385Cc1oc(CNc2[nH]c(nn2)c3sccc3)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(o1)CNc2[nH]c(nn2)c3cccs3

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SMILES CANONICAL

CACTVS 3.385Cc1oc(CNc2[nH]c(nn2)c3sccc3)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(o1)CNc2[nH]c(nn2)c3cccs3

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InChI

InChI 1.03InChI=1S/C12H12N4OS/c1-8-4-5-9(17-8)7-13-12-14-11(15-16-12)10-3-2-6-18-10/h2-6H,7H2,1H3,(H2,13,14,15,16)

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InChIKey

InChI 1.03BXCLKGCUMNDSFV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bhj:
Crystal structure of 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA) from Pseudomonas aeruginosa in complex with DDD00084774

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