Ligand Information
| Ligand General Information | Top | |||
|---|---|---|---|---|
| Ligand ID |
LLPR17
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| Ligand Name |
Bound form; nirmatrelvir
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| Synonyms |
(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; bound form; Paxlovid; bound form; nirmatrelvir
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| Structure |
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Download2D MOL
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| Formula |
C23H34F3N5O4
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| Canonical SMILES |
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
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| 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)/t11-,12-,13-,14-,15-,16+/m0/s1
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| InChIKey |
WDVIRQQKRMIXGS-OJFNHCPVSA-N
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| PubChem Compound ID | ||||
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