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- ChemComp-IUI: 5-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: IUI
NameName: 5-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide

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Chemical information

Composition
Formula: C17H15F3N4O3S2 / Number of atoms: 44 / Formula weight: 444.451 / Formal charge: 0
Others

7trq

Type: non-polymer / PDB classification: HETAIN / Three letter code: IUI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TRQ
History
Create componentJan 31, 2022
Initial releaseMay 17, 2023
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 12.01FC(F)(F)S(=O)(=O)c1ccc(cc1)CNC(=O)c1sc2nnc(C)c(C)c2c1N
CACTVS 3.385Cc1nnc2sc(c(N)c2c1C)C(=O)NCc3ccc(cc3)[S](=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(nnc2c1c(c(s2)C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)N)C

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SMILES CANONICAL

CACTVS 3.385Cc1nnc2sc(c(N)c2c1C)C(=O)NCc3ccc(cc3)[S](=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(nnc2c1c(c(s2)C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)N)C

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InChI

InChI 1.03InChI=1S/C17H15F3N4O3S2/c1-8-9(2)23-24-16-12(8)13(21)14(28-16)15(25)22-7-10-3-5-11(6-4-10)29(26,27)17(18,19)20/h3-6H,7,21H2,1-2H3,(H,22,25)

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InChIKey

InChI 1.03UDSFKIFLJPECRN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide
OpenEye OEToolkits 2.0.75-azanyl-3,4-dimethyl-~{N}-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide

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PDB entries

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PDB-7trq:
Human M4 muscarinic acetylcholine receptor complex with Gi1 and the agonist iperoxo and positive allosteric modulator VU0467154

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