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- ChemComp-LEQ: 5-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylcarbonyl)-1-methyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LEQ
NameName: 5-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylcarbonyl)-1-methyl-pyridin-2-one

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Chemical information

Composition
Formula: C14H14N2O2S / Number of atoms: 33 / Formula weight: 274.338 / Formal charge: 0
Others

6si5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LEQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SI5
History
Create componentAug 9, 2019
Initial releaseAug 26, 2020
External linksUniChem / ChemSpider / 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 3.385CN1C=C(C=CC1=O)C(=O)N2CCc3sccc3C2
OpenEye OEToolkits 2.0.7CN1C=C(C=CC1=O)C(=O)N2CCc3c(ccs3)C2

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SMILES CANONICAL

CACTVS 3.385CN1C=C(C=CC1=O)C(=O)N2CCc3sccc3C2
OpenEye OEToolkits 2.0.7CN1C=C(C=CC1=O)C(=O)N2CCc3c(ccs3)C2

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InChI

InChI 1.03InChI=1S/C14H14N2O2S/c1-15-8-11(2-3-13(15)17)14(18)16-6-4-12-10(9-16)5-7-19-12/h2-3,5,7-8H,4,6,9H2,1H3

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InChIKey

InChI 1.03PXCRFQLKGNEWBG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6si5:
T. cruzi FPPS in complex with 1-methyl-5-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carbonyl)pyridin-2(1H)-one

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