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| Ligand ID | YDL |
| InChI | InChI=1S/C21H32F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29-10-12(21(22,23)24)8-14(29)17(31)27-13(9-25)7-11-5-6-26-16(11)30/h9,11-15,25H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1 |
| InChIKey | DTVPKRIYQXLPLE-AIEDFZFUSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | COC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(F)(F)F)C(C)(C)C | | OpenEye OEToolkits 2.0.7 | CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(F)(F)F)NC(=O)OC | | CACTVS 3.385 | COC(=O)N[CH](C(=O)N1C[CH](C[CH]1C(=O)N[CH](C[CH]2CCNC2=O)C=N)C(F)(F)F)C(C)(C)C | | OpenEye OEToolkits 2.0.7 | CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC(CC2CCNC2=O)C=N)C(F)(F)F)NC(=O)OC | | ACDLabs 12.01 | FC(F)(F)C1CC(C(=O)NC(C=N)CC2CCNC2=O)N(C1)C(=O)C(NC(=O)OC)C(C)(C)C |
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| Formula | C21 H32 F3 N5 O5 |
| Name | N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide;
Ibuzatrelvir, bound form;
N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-4-(trifluoromethyl)-L-prolinamide, bound form |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9boo Chain A Residue 401
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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