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- ChemComp-D45: 6,6'-(Ethane-1,2-diyl)bis(4-methyl-3,4-dihydro-2H-1,2,4-benzothia... -

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Basic information

EntryDatabase: PDB chemical components / ID: D45
NameName: 6,6'-(Ethane-1,2-diyl)bis(4-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide)

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Chemical information

Composition
Formula: C18H22N4O4S2 / Number of atoms: 50 / Formula weight: 422.522 / Formal charge: 0
Others

6faz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D45 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FAZ
History
Create componentDec 18, 2017
Modify nameJan 17, 2018
Initial releaseNov 21, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CN1CN[S](=O)(=O)c2ccc(CCc3ccc4c(c3)N(C)CN[S]4(=O)=O)cc12
OpenEye OEToolkits 2.0.6CN1CNS(=O)(=O)c2c1cc(cc2)CCc3ccc4c(c3)N(CNS4(=O)=O)C

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SMILES CANONICAL

CACTVS 3.385CN1CN[S](=O)(=O)c2ccc(CCc3ccc4c(c3)N(C)CN[S]4(=O)=O)cc12
OpenEye OEToolkits 2.0.6CN1CNS(=O)(=O)c2c1cc(cc2)CCc3ccc4c(c3)N(CNS4(=O)=O)C

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InChI

InChI 1.03InChI=1S/C18H22N4O4S2/c1-21-11-19-27(23,24)17-7-5-13(9-15(17)21)3-4-14-6-8-18-16(10-14)22(2)12-20-28(18,25)26/h5-10,19-20H,3-4,11-12H2,1-2H3

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InChIKey

InChI 1.03PZUOXMWBXQXKJK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-methyl-6-[2-[4-methyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-6-yl]ethyl]-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

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PDB entries

Showing all 3 items

PDB-6faz:
Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with the positive allosteric modulator TDPAM01 at 1.4 A resolution.

PDB-6hcb:
STRUCTURE OF GLUA2 LIGAND-BINDING DOMAIN (S1S2J-N775S) IN COMPLEX WITH GLUTAMATE AND TDPAM01 AT 1.9 A RESOLUTION.

PDB-6hch:
STRUCTURE OF GLUA2 LIGAND-BINDING DOMAIN (S1S2J-L504Y-N775S) IN COMPLEX WITH GLUTAMATE AND TDPAM01 AT 1.6 A RESOLUTION.

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