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OBC : Summary
Code ![](/pdbe/static/images/help.png)
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OBC
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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-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
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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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C24 H19 F O6 S
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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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454.467 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(Oc1ccccc1F)C2CC5OC2C(c3ccc(O)cc3)=C5c4ccc(O)cc4 |
SMILES
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CACTVS |
3.385 |
Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccccc4F)c5ccc(O)cc5 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc(c(c1)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O)F |
Canonical SMILES
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CACTVS |
3.385 |
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccccc4F)c5ccc(O)cc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc(c(c1)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H19FO6S/c25-18-3-1-2-4-19(18)31-32(28,29)21-13-20-22(14-5-9-16(26)10-6-14)23(24(21)30-20)15-7-11-17(27)12-8-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XRYOAXYWMLONJO-YZUZCNPQSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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51 (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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2015-05-07
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-01
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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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