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XKA : Summary
Code ![](/pdbe/static/images/help.png)
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XKA
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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-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
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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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C18 H19 N5 O6 S2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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465.503 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 |
Cc1nc(sc1C(=O)c2sc(N[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nc2)c4cnccn4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)NC4C(C(C(C(O4)CO)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1nc(sc1C(=O)c2sc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nc2)c4cnccn4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)N[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H19N5O6S2/c1-7-15(31-17(22-7)8-4-19-2-3-20-8)12(26)10-5-21-18(30-10)23-16-14(28)13(27)11(25)9(6-24)29-16/h2-5,9,11,13-14,16,24-25,27-28H,6H2,1H3,(H,21,23)/t9-,11-,13+,14+,16+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FESQRGIJCSQMRT-UFMGXSJKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (31 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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2017-01-10
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Last modified at ![](/pdbe/static/images/help.png)
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2017-03-10
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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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