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- ChemComp-FXW: 6,6'-(ETHANE-1,2-DIYL)BIS(4-CYCLOPROPYL-3,4-DIHYDRO-2H-1,2,4-BENZ... -

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Basic information

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

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Chemical information

Composition
Formula: C22H26N4O4S2 / Number of atoms: 58 / Formula weight: 474.596 / Formal charge: 0
Others

6hc9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FXW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HC9
History
Create componentAug 15, 2018
Modify nameAug 24, 2018
Initial releaseApr 3, 2019
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

CACTVS 3.385O=[S]1(=O)NCN(C2CC2)c3cc(CCc4ccc5c(c4)N(CN[S]5(=O)=O)C6CC6)ccc13
OpenEye OEToolkits 2.0.6c1cc2c(cc1CCc3ccc4c(c3)N(CNS4(=O)=O)C5CC5)N(CNS2(=O)=O)C6CC6

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SMILES CANONICAL

CACTVS 3.385O=[S]1(=O)NCN(C2CC2)c3cc(CCc4ccc5c(c4)N(CN[S]5(=O)=O)C6CC6)ccc13
OpenEye OEToolkits 2.0.6c1cc2c(cc1CCc3ccc4c(c3)N(CNS4(=O)=O)C5CC5)N(CNS2(=O)=O)C6CC6

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InChI

InChI 1.03InChI=1S/C22H26N4O4S2/c27-31(28)21-9-3-15(11-19(21)25(13-23-31)17-5-6-17)1-2-16-4-10-22-20(12-16)26(18-7-8-18)14-24-32(22,29)30/h3-4,9-12,17-18,23-24H,1-2,5-8,13-14H2

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InChIKey

InChI 1.03TVWVZMLPANTKEA-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-6hc9:
STRUCTURE OF GLUA2 LIGAND-BINDING DOMAIN (S1S2J-L504Y-N775S) IN COMPLEX WITH GLUTAMATE AND TDPAM02 AT 2.4 A RESOLUTION.

PDB-6hca:
STRUCTURE OF GLUA2 LIGAND-BINDING DOMAIN (S1S1J) IN COMPLEX WITH POSITIVE ALLOSTERIC MODULATOR TDPAM02 AT 1.8 A RESOLUTION

PDB-6hcc:
STRUCTURE OF GLUA2 LIGAND-BINDING DOMAIN (S1S2J-N775S) IN COMPLEX WITH GLUTAMATE AND TDPAM02 AT 1.6 A RESOLUTION.

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