A1JLA
2-[4-[[(1~{R},2~{S},6~{S},8~{R})-2-[(4-ethynylphenyl)carbamoyloxymethyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]-3-methyl-phenyl]-2-methyl-propanoic acid
| 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 | 2-[4-[[(1~{R},2~{S},6~{S},8~{R})-2-[(4-ethynylphenyl)carbamoyloxymethyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]-3-methyl-phenyl]-2-methyl-propanoic acid |
| Systematic Name (OpenEye OEToolkits) | 2-[4-[[(1~{R},2~{S},6~{S},8~{R})-2-[(4-ethynylphenyl)carbamoyloxymethyl]-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-4-yl]sulfonyl]-3-methyl-phenyl]-2-methyl-propanoic acid |
| Formula | C32 H38 N2 O6 S |
| Molecular Weight | 578.719 |
| 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(O)=O |
| 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(=O)O |
| 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(O)=O |
| 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(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C32H38N2O6S/c1-7-21-8-11-25(12-9-21)33-29(37)40-19-32-18-34(17-24(32)15-23-16-27(32)30(23,3)4)41(38,39)26-13-10-22(14-20(26)2)31(5,6)28(35)36/h1,8-14,23-24,27H,15-19H2,2-6H3,(H,33,37)(H,35,36)/t23-,24+,27+,32+/m0/s1 |
| InChIKey | InChI | 1.06 | ZYKXPAJTMSTJLX-GXMIFEBGSA-N |
