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5OAX
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BU of 5oax by Molmil
Galectin-3c in complex with thiogalactoside derivate
Descriptor: 5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one, Galectin-3
Authors:Nilsson, U.J, Peterson, K, Hakansson, M, Logan, D.T.
Deposit date:2017-06-25
Release date:2018-05-02
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
J. Med. Chem., 61, 2018
5ODY
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BU of 5ody by Molmil
Galectin-3C in complex with dithiogalactoside derivative
Descriptor: 5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2017-07-07
Release date:2018-05-23
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.149 Å)
Cite:Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
J. Med. Chem., 61, 2018
6I75
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BU of 6i75 by Molmil
Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 2
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.171 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6I74
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BU of 6i74 by Molmil
Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 1
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.959 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6I76
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BU of 6i76 by Molmil
Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-3
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azido-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6I77
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BU of 6i77 by Molmil
Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-4
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.219 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6I78
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BU of 6i78 by Molmil
Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 5
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6RZH
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BU of 6rzh by Molmil
Galectin-3C in complex with para-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative
Descriptor: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, CHLORIDE ION, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2019-06-13
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.947 Å)
Cite:Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C.
Jacs Au, 1, 2021
6QLT
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BU of 6qlt by Molmil
Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative-7
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, DI(HYDROXYETHYL)ETHER, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLO
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BU of 6qlo by Molmil
Galectin-3C in complex with substituted fluoroaryltriazole monothiogalactoside derivative 1
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, CHLORIDE ION, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLQ
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BU of 6qlq by Molmil
Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 4
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.079 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLR
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BU of 6qlr by Molmil
Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 5
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, CHLORIDE ION, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2019-08-28
Method:X-RAY DIFFRACTION (0.97 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLN
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BU of 6qln by Molmil
Galectin-3C in complex with fluoroaryl triazole monothiogalactoside derivative 2
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLS
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BU of 6qls by Molmil
Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 6
Descriptor: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol, CHLORIDE ION, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.047 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLP
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BU of 6qlp by Molmil
Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 3
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, CHLORIDE ION, Galectin-3, ...
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.081 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6QLU
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BU of 6qlu by Molmil
Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative-8
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluoranyl-3-methyl-phenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, CHLORIDE ION, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2019-02-01
Release date:2019-07-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
6RZG
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BU of 6rzg by Molmil
Galectin-3C in complex with meta-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative
Descriptor: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, CHLORIDE ION, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2019-06-13
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.015 Å)
Cite:Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C.
Jacs Au, 1, 2021
6RZF
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BU of 6rzf by Molmil
Galectin-3C in complex with ortho-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative
Descriptor: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2019-06-13
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.016 Å)
Cite:Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C.
Jacs Au, 1, 2021
1K3R
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BU of 1k3r by Molmil
Crystal Structure of the Methyltransferase with a Knot from Methanobacterium thermoautotrophicum
Descriptor: conserved protein MT0001
Authors:Zarembinski, T.I, Kim, Y, Peterson, K, Christendat, D, Dharamsi, A, Arrowsmith, C.H, Edwards, A.M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2001-10-03
Release date:2002-05-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Deep trefoil knot implicated in RNA binding found in an archaebacterial protein.
Proteins, 50, 2003
7ZQX
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BU of 7zqx by Molmil
Human galectin-3c in complex with a galactose derivative
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(5-bromanylpyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, CHLORIDE ION, GLYCEROL, ...
Authors:Zetterberg, F, Nilsson, U.J, Hakansson, M, Logan, D.T.
Deposit date:2022-05-03
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Discovery and Optimization of the First Highly Effective and Orally Available Galectin-3 Inhibitors for Treatment of Fibrotic Disease.
J.Med.Chem., 65, 2022
6TF7
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BU of 6tf7 by Molmil
Human galectin-3c in complex with a galactose derivative
Descriptor: 4-fluoranyl-~{N}-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-carboxamide, CHLORIDE ION, Galectin-3, ...
Authors:Nilsson, U.J, Zetterberg, F, Hakansson, M, Logan, D.T.
Deposit date:2019-11-13
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:3-Substituted 1-Naphthamidomethyl-C-galactosyls Interact with Two Unique Sub-sites for High-Affinity and High-Selectivity Inhibition of Galectin-3.
Molecules, 24, 2019
6TF6
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BU of 6tf6 by Molmil
Human galectin-3c in complex with a galactose derivative
Descriptor: CHLORIDE ION, Galectin-3, ~{N}-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-4-[[5,6-bis(fluoranyl)-2-oxidanylidene-chromen-3-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]methyl]-4-fluoranyl-naphthalene-1-carboxamide
Authors:Nilsson, U.J, Zetterberg, F, Hakansson, M, Logan, D.T.
Deposit date:2019-11-13
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:3-Substituted 1-Naphthamidomethyl-C-galactosyls Interact with Two Unique Sub-sites for High-Affinity and High-Selectivity Inhibition of Galectin-3.
Molecules, 24, 2019
6EOG
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BU of 6eog by Molmil
Human galectin-3c in complex with a galactose derivative
Descriptor: (2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, CHLORIDE ION, Galectin-3, ...
Authors:Hakansson, M, Nilsson, U.J, Zetterberg, F, Logan, D.T.
Deposit date:2017-10-09
Release date:2018-08-22
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-pi , and Halogen Bond Interactions.
ChemMedChem, 13, 2018
6EOL
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BU of 6eol by Molmil
Human galectin-3c in complex with a galactose derivative
Descriptor: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, THIOCYANATE ION
Authors:Hakansson, M, Nilsson, U.J, Zetterberg, F, Logan, D.T.
Deposit date:2017-10-09
Release date:2018-08-22
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-pi , and Halogen Bond Interactions.
ChemMedChem, 13, 2018

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