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EQ8

Summary
Name:[2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium
Formula:C19 H22 F3 N4 O4 S2
Formal charge:1
Formula weight:491.528 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6[2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H21F3N4O4S2/c20-19(21,22)12-10-14-16(15(11-12)24-28)31-18(23-17(14)27)25-6-8-26(9-7-25)32(29,30)13-4-2-1-3-5-13/h10-11,13H,1-9H2/p+1
InChIKeyInChI1.03VHHRHWGBLOBVLW-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3CCN(CC3)[S](=O)(=O)C4CCCCC4
SMILESCACTVS3.385FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3CCN(CC3)[S](=O)(=O)C4CCCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)S(=O)(=O)C4CCCCC4)[NH+]=O)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)S(=O)(=O)C4CCCCC4)[NH+]=O)C(F)(F)F

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PDB entries from 2024-07-17

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