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EQ8 : Summary
Code ![](/pdbe/static/images/help.png)
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EQ8
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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[2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C19 H22 F3 N4 O4 S2
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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491.528 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3CCN(CC3)[S](=O)(=O)C4CCCCC4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)S(=O)(=O)C4CCCCC4)[NH+]=O)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3CCN(CC3)[S](=O)(=O)C4CCCCC4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)S(=O)(=O)C4CCCCC4)[NH+]=O)C(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VHHRHWGBLOBVLW-UHFFFAOYSA-O |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (32 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-04-09
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Last modified at ![](/pdbe/static/images/help.png)
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2018-07-27
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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