A1JLD
[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butyl-2-methyl-phenyl)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 | 79 |
| Chiral Atom Count | 4 |
| Bond Count | 83 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | [(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butyl-2-methyl-phenyl)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}-butyl-2-methyl-phenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-ethynylphenyl)carbamate |
| Formula | C32 H40 N2 O4 S |
| Molecular Weight | 548.736 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | Cc1cc(ccc1[S](=O)(=O)N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O)Nc5ccc(cc5)C#C)C2)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1S(=O)(=O)N2CC3CC4CC(C4(C)C)C3(C2)COC(=O)Nc5ccc(cc5)C#C)C(C)(C)C |
| Canonical SMILES | CACTVS | 3.385 | Cc1cc(ccc1[S](=O)(=O)N2C[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5ccc(cc5)C#C)C2)C(C)(C)C |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1S(=O)(=O)N2C[C@H]3C[C@H]4C[C@@H]([C@]3(C2)COC(=O)Nc5ccc(cc5)C#C)C4(C)C)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C32H40N2O4S/c1-8-22-9-12-26(13-10-22)33-29(35)38-20-32-19-34(18-25(32)16-24-17-28(32)31(24,6)7)39(36,37)27-14-11-23(15-21(27)2)30(3,4)5/h1,9-15,24-25,28H,16-20H2,2-7H3,(H,33,35)/t24-,25+,28+,32+/m0/s1 |
| InChIKey | InChI | 1.06 | SVVLXZSOWBLJBW-YUGNUMPCSA-N |
