7NEV
 
 | | Structure of the hemiacetal complex between the SARS-CoV-2 Main Protease and Leupeptin | | 分子名称: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H.M, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashhour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Xavier, P.L, Ullah, N, Andaleeb, H, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Zaitsev-Doyle, J.J, Rogers, C, Gieseler, H, Melo, D, Monteiro, D.C.F, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schluenzen, F, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Sun, X, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2021-02-05 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7NBS
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5SLA
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1003207278 | | 分子名称: | 1-cyclohexyl-N-methylmethanesulfonamide, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ... | | 著者 | Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. | | 登録日 | 2022-03-03 | | 公開日 | 2022-03-16 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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7ANS
 | | Structure of SARS-CoV-2 Main Protease bound to Adrafinil. | | 分子名称: | 2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{N}-oxidanyl-ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-10-12 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7SET
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML1000 | | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CHLORIDE ION | | 著者 | Westberg, M, Fernandez, D, Lin, M.Z. | | 登録日 | 2021-10-01 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-04-17 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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7AQI
 | | Structure of SARS-CoV-2 Main Protease bound to Ifenprodil | | 分子名称: | 3C-like proteinase, 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol, DIMETHYL SULFOXIDE, ... | | 著者 | Koua, F, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Ewert, W, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-10-21 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7AF0
 | | Structure of SARS-CoV-2 Main Protease bound to Ipidacrine. | | 分子名称: | 2,3,5,6,7,8-hexahydro-1~{H}-cyclopenta[b]quinolin-9-amine, 3C-like proteinase, CHLORIDE ION, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-09-18 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7GBP
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-10 (Mpro-x10395) | | 分子名称: | (2S)-2-(3-chlorophenyl)-2-(dimethylamino)-N-(4-methylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GFM
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-1901c25b-1 (Mpro-x11790) | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)-N-[(thiophen-3-yl)methyl]acetamide | | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7EIN
 | | SARS-CoV-2 main proteinase complex with microbial metabolite leupeptin | | 分子名称: | 3C-like proteinase, leupeptin | | 著者 | Fu, L.F, Feng, Y, Qi, J.X, Gao, G.F. | | 登録日 | 2021-03-31 | | 公開日 | 2021-07-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Mechanism of Microbial Metabolite Leupeptin in the Treatment of COVID-19 by Traditional Chinese Medicine Herbs.
Mbio, 12, 2021
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8P87
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM X77, from an "old" crystal. | | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ACETATE ION, ... | | 著者 | Costanzi, E, Demitri, N, Storici, P. | | 登録日 | 2023-05-31 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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7MNG
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy) | | 分子名称: | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name), 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | | 登録日 | 2021-04-30 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
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8C9L
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8HVZ
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7BQY
 | | THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom | | 分子名称: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | | 著者 | Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z. | | 登録日 | 2020-03-26 | | 公開日 | 2020-04-22 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors.
Nature, 582, 2020
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7T43
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | | 分子名称: | (1R,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | 著者 | Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2021-12-09 | | 公開日 | 2021-12-22 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7Z4S
 | | Crystal structure of SARS-CoV-2 Mpro in complex with cyclic peptide GM4 including unnatural amino acids. | | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Owen, C.D, Miura, T, Malla, T, Lukacik, L, Strain-Damerell, C.M, Tumber, A, Brewitz, L, McDonough, M.A, Salah, E, Terasaka, N, Katoh, T, Kawamura, A, Schofield, C.J, Suga, H, Walsh, M.A. | | 登録日 | 2022-03-04 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | In vitro selection of macrocyclic peptide inhibitors containing cyclic gamma 2,4 -amino acids targeting the SARS-CoV-2 main protease.
Nat.Chem., 15, 2023
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8CZW
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d | | 分子名称: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | | 著者 | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2022-05-25 | | 公開日 | 2022-06-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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7AEG
 | | SARS-CoV-2 main protease in a covalent complex with SDZ 224015 derivative, compound 5 | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide | | 著者 | Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A. | | 登録日 | 2020-09-17 | | 公開日 | 2021-07-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Sci Rep, 11, 2021
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7MAZ
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8D4L
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144A Mutant | | 分子名称: | 3C-like proteinase nsp5 | | 著者 | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | 登録日 | 2022-06-02 | | 公開日 | 2022-07-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
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6M2Q
 | | SARS-CoV-2 3CL protease (3CL pro) apo structure (space group C21) | | 分子名称: | 3C-like proteinase | | 著者 | Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C. | | 登録日 | 2020-02-28 | | 公開日 | 2020-04-15 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients.
Acta Pharmacol.Sin., 41, 2020
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7DW6
 | | SARS-CoV-2 Mpro mutant (H41A) in complex with nsp15|16 peptidyl substrate | | 分子名称: | 3C-like proteinase, nsp15/16 peptidyl substrate | | 著者 | Liu, X, Zhao, Y, Yang, H, Rao, Z. | | 登録日 | 2021-01-15 | | 公開日 | 2022-01-19 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural basis for replicase polyprotein cleavage and substrate specificity of main protease from SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7S74
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7XC3
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