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QG2 : Summary
Code ![](/pdbe/static/images/help.png)
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QG2
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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~{S},3~{S},4~{R},5~{R},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid
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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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C22 H27 N O19 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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673.575 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 |
CC1=CC(=O)Oc2cc(O[CH]3O[CH]([CH](O[CH]4O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]4N[S](O)(=O)=O)[CH](O)[CH]3O)C(O)=O)ccc12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]4N[S](O)(=O)=O)[C@H](O)[C@H]3O)C(O)=O)ccc12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H27NO19S2/c1-7-4-12(24)39-10-5-8(2-3-9(7)10)38-22-17(28)16(27)18(19(42-22)20(29)30)41-21-13(23-43(31,32)33)15(26)14(25)11(40-21)6-37-44(34,35)36/h2-5,11,13-19,21-23,25-28H,6H2,1H3,(H,29,30)(H,31,32,33)(H,34,35,36)/t11-,13-,14-,15-,16-,17-,18+,19+,21-,22-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VWVHHIREMFENNG-XOAMEYKJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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71 (44 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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2020-06-16
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Last modified at ![](/pdbe/static/images/help.png)
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2020-10-16
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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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