IX0
N-(4-((1S,4S,6R)-3-(4-hydroxyphenyl)-6-(N-(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)sulfamoyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)-3-methylbut-2-enamide
| Created: | 2022-07-29 |
| Last modified: | 2023-05-31 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 72 |
| Chiral Atom Count | 3 |
| Bond Count | 76 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | N-(4-((1S,4S,6R)-3-(4-hydroxyphenyl)-6-(N-(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)sulfamoyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)-3-methylbut-2-enamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[4-[(1~{S},4~{S},6~{R})-3-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)-[2,2,2-tris(fluoranyl)ethyl]sulfamoyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]-3-methyl-but-2-enamide |
| Formula | C31 H29 F3 N2 O6 S |
| Molecular Weight | 614.632 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CC(C)=CC(=O)Nc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)N(CC(F)(F)F)c4ccc(O)cc4)c5ccc(O)cc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CC(=O)Nc1ccc(cc1)C2=C(C3CC(C2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)O)c5ccc(cc5)O)C |
| Canonical SMILES | CACTVS | 3.385 | CC(C)=CC(=O)Nc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)N(CC(F)(F)F)c4ccc(O)cc4)c5ccc(O)cc5 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CC(=O)Nc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)O)c5ccc(cc5)O)C |
| InChI | InChI | 1.06 | InChI=1S/C31H29F3N2O6S/c1-18(2)15-27(39)35-21-7-3-20(4-8-21)29-28(19-5-11-23(37)12-6-19)25-16-26(30(29)42-25)43(40,41)36(17-31(32,33)34)22-9-13-24(38)14-10-22/h3-15,25-26,30,37-38H,16-17H2,1-2H3,(H,35,39)/t25-,26+,30+/m0/s1 |
| InChIKey | InChI | 1.06 | XKGLKTUFCHWUAF-LUXHBGHRSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 168451651 |
