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| Ligand ID | 4WI |
| InChI | InChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h9,11-16,27H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/b27-9+/t11-,12-,13-,14-,15-,16+/m0/s1 |
| InChIKey | WDVIRQQKRMIXGS-XIFHJVQQSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C | | OpenEye OEToolkits 2.0.7 | [H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F | | ACDLabs 12.01 | CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C | | OpenEye OEToolkits 2.0.7 | CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C=N)C | | CACTVS 3.385 | CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)C=N)C2(C)C |
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| Formula | C23 H34 F3 N5 O4 |
| Name | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;
PF-07321332, bound form;
nirmatrelvir, bound form;
Paxlovid, bound form |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9aul Chain A Residue 401
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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