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- ChemComp-IUE: 3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: IUE
NameName: 3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C13H14ClN3O2S / Number of atoms: 34 / Formula weight: 311.787 / Formal charge: 0
Others

7trp

Type: non-polymer / PDB classification: HETAIN / Three letter code: IUE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TRP
History
Create componentJan 31, 2022
Initial releaseMay 17, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01Cc1c(Cl)c(nc2sc(c(N)c12)C(=O)NC1CC1)OC
CACTVS 3.385COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
OpenEye OEToolkits 2.0.7Cc1c2c(c(sc2nc(c1Cl)OC)C(=O)NC3CC3)N

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SMILES CANONICAL

CACTVS 3.385COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
OpenEye OEToolkits 2.0.7Cc1c2c(c(sc2nc(c1Cl)OC)C(=O)NC3CC3)N

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InChI

InChI 1.03InChI=1S/C13H14ClN3O2S/c1-5-7-9(15)10(11(18)16-6-3-4-6)20-13(7)17-12(19-2)8(5)14/h6H,3-4,15H2,1-2H3,(H,16,18)

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InChIKey

InChI 1.03CTEGQKDJTBWFHW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.73-azanyl-5-chloranyl-~{N}-cyclopropyl-6-methoxy-4-methyl-thieno[2,3-b]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7trp:
Human M4 muscarinic acetylcholine receptor complex with Gi1 and the agonist iperoxo and positive allosteric modulator LY2033298

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