A1JLE
[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-ethynylphenyl)carbamate
| Created: | 2025-07-21 |
| Last modified: | 2025-12-10 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 76 |
| Chiral Atom Count | 4 |
| Bond Count | 80 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | [(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-ethynylphenyl)carbamate |
| Systematic Name (OpenEye OEToolkits) | [(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-ethynylphenyl)carbamate |
| Formula | C31 H38 N2 O4 S |
| Molecular Weight | 534.709 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O)Nc5ccc(cc5)C#C)C2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2CC3CN(CC3(C1C2)COC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C |
| Canonical SMILES | CACTVS | 3.385 | CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5ccc(cc5)C#C)C2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC1([C@H]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)COC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C |
| InChI | InChI | 1.06 | InChI=1S/C31H38N2O4S/c1-7-21-8-12-25(13-9-21)32-28(34)37-20-31-19-33(18-24(31)16-23-17-27(31)30(23,5)6)38(35,36)26-14-10-22(11-15-26)29(2,3)4/h1,8-15,23-24,27H,16-20H2,2-6H3,(H,32,34)/t23-,24+,27+,31+/m0/s1 |
| InChIKey | InChI | 1.06 | LPVXGYZMYNYSRZ-GGWKSQAJSA-N |
