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R91 : Summary
Code ![](/pdbe/static/images/help.png)
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R91
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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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1-[4-(difluoromethoxy)-3-{[(3R)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one
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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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C16 H20 F2 O4
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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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314.324 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 |
FC(F)Oc2c(OC1CCOC1)cc(cc2)C(=O)CC(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)CC(=O)c1ccc(OC(F)F)c(O[CH]2CCOC2)c1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)CC(=O)c1ccc(c(c1)OC2CCOC2)OC(F)F |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@@H]2CCOC2)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)CC(=O)c1ccc(c(c1)O[C@@H]2CCOC2)OC(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H20F2O4/c1-10(2)7-13(19)11-3-4-14(22-16(17)18)15(8-11)21-12-5-6-20-9-12/h3-4,8,10,12,16H,5-7,9H2,1-2H3/t12-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IXURVUHDDXFYDR-GFCCVEGCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (22 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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2017-07-19
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Last modified at ![](/pdbe/static/images/help.png)
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2018-07-13
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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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