Structure of PDB 8okn Chain A Binding Site BS01 |
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| Ligand ID | 83W |
| InChI | InChI=1S/C25H44N4O7/c1-15(35-24(2,3)4)19(28-23(34)36-25(5,6)7)22(33)29-12-8-9-18(29)21(32)27-17(14-30)13-16-10-11-26-20(16)31/h15-19,30H,8-14H2,1-7H3,(H,26,31)(H,27,32)(H,28,34)/t15-,16+,17+,18+,19+/m1/s1 |
| InChIKey | FREYRXXGOYXVLM-BCYZHJNNSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | C[CH](OC(C)(C)C)[CH](NC(=O)OC(C)(C)C)C(=O)N1CCC[CH]1C(=O)N[CH](CO)C[CH]2CCNC2=O | | CACTVS 3.385 | C[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C[C@@H]2CCNC2=O | | OpenEye OEToolkits 2.0.7 | C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OC(C)(C)C)OC(C)(C)C | | OpenEye OEToolkits 2.0.7 | CC(C(C(=O)N1CCCC1C(=O)NC(CC2CCNC2=O)CO)NC(=O)OC(C)(C)C)OC(C)(C)C |
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| Formula | C25 H44 N4 O7 |
| Name | tert-butyl-N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;
tert-butyl-N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate |
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| ZINC |
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| PDB chain | 8okn Chain A Residue 401
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