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- ChemComp-E2H: 6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: E2H
NameName: 6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine

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Chemical information

Composition
Formula: C9H10ClN3O2S2 / Number of atoms: 27 / Formula weight: 291.778 / Formal charge: 0
Others

7w4o

Type: non-polymer / PDB classification: HETAIN / Three letter code: E2H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W4O
History
Create componentApr 17, 2022
Initial releaseJun 1, 2022
External linksUniChem / ChemSpider / BindingDB / DrugBank / HMDB / PubChem / PubChem_TPharma / 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 3.385CC1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2
OpenEye OEToolkits 2.0.7CC1(CC1)NC2=NS(=O)(=O)c3c(cc(s3)Cl)N2

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SMILES CANONICAL

CACTVS 3.385CC1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2
OpenEye OEToolkits 2.0.7CC1(CC1)NC2=NS(=O)(=O)c3c(cc(s3)Cl)N2

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InChI

InChI 1.03InChI=1S/C9H10ClN3O2S2/c1-9(2-3-9)12-8-11-5-4-6(10)16-7(5)17(14,15)13-8/h4H,2-3H2,1H3,(H2,11,12,13)

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InChIKey

InChI 1.03KYSFUHHFTIGRJN-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7w4o:
The structure of KATP H175K mutant in pre-open state

PDB-7w4p:
The structure of KATP H175K mutant in closed state

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