6QE
~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide
Created: | 2016-06-03 |
Last modified: | 2016-12-07 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 53 |
Chiral Atom Count | 0 |
Bond Count | 56 |
Aromatic Bond Count | 17 |
Chemical Component Summary | |
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Name | ~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide |
Systematic Name (OpenEye OEToolkits) | ~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide |
Formula | C22 H22 F2 N2 O4 S |
Molecular Weight | 448.483 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | Cc1noc(COc2cccc(F)c2F)c1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3 |
SMILES | OpenEye OEToolkits | 2.0.5 | Cc1c(c(on1)COc2cccc(c2F)F)c3ccc(cc3)CNS(=O)(=O)C4(CC4)C |
Canonical SMILES | CACTVS | 3.385 | Cc1noc(COc2cccc(F)c2F)c1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3 |
Canonical SMILES | OpenEye OEToolkits | 2.0.5 | Cc1c(c(on1)COc2cccc(c2F)F)c3ccc(cc3)CNS(=O)(=O)C4(CC4)C |
InChI | InChI | 1.03 | InChI=1S/C22H22F2N2O4S/c1-14-20(19(30-26-14)13-29-18-5-3-4-17(23)21(18)24)16-8-6-15(7-9-16)12-25-31(27,28)22(2)10-11-22/h3-9,25H,10-13H2,1-2H3 |
InChIKey | InChI | 1.03 | NZZCTDUINJLZLM-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 122705804 |