4L7H
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![BU of 4l7h by Molmil](/molmil-images/mine/4l7h) | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | Descriptor: | 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1, ... | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | Deposit date: | 2013-06-13 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1) Tetrahedron Lett., 2013
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4L7G
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![BU of 4l7g by Molmil](/molmil-images/mine/4l7g) | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE1) | Descriptor: | (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | Deposit date: | 2013-06-13 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1) Tetrahedron Lett., 2013
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4CUN
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![BU of 4cun by Molmil](/molmil-images/mine/4cun) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with (9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione | Descriptor: | (9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione, ACETATE ION, ARGININE, ... | Authors: | Chreifi, G, Li, H, Poulos, T.L. | Deposit date: | 2014-03-20 | Release date: | 2014-05-28 | Last modified: | 2014-07-16 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Communication between the Zinc and Tetrahydrobiopterin Binding Sites in Nitric Oxide Synthase. Biochemistry, 53, 2014
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4MF3
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![BU of 4mf3 by Molmil](/molmil-images/mine/4mf3) | Crystal Structure of Human GRIK1 complexed with a 6-(tetrazolyl)aryl decahydroisoquinoline antagonist | Descriptor: | (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid, Glutamate receptor ionotropic, kainate 1 | Authors: | Martinez-Perez, J.A, Iyengar, S, Shannon, H.E, Bleakman, D, Alt, A, Clawson, D.K, Arnold, B.M, Bell, M.G, Bleisch, T.J, Castano, A.M, Del Prado, M, Dominguez, E, Escribano, A.M, Filla, S.A, Ho, K.H, Hudziak, K.J, Jones, C.K, Katofiasc, M.A, Mateo, A, Mathes, B.M, Mattiuz, E.L, Ogden, A.M.L, Phebus, L.A, Simmons, R.M.A, Stack, D.R, Stratford, R.E, Winter, M.A, Wu, Z, Ornstein, P.L. | Deposit date: | 2013-08-27 | Release date: | 2014-05-07 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | GluK1 antagonists from 6-(tetrazolyl)phenyl decahydroisoquinoline derivatives: in vitro profile and in vivo analgesic efficacy. Bioorg.Med.Chem.Lett., 23, 2013
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3ANP
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![BU of 3anp by Molmil](/molmil-images/mine/3anp) | Crystal structure of Thermus thermophilus FadR, a TetR familly transcriptional repressor, in complex with lauroyl-CoA. | Descriptor: | DODECYL-COA, LAURIC ACID, Transcriptional repressor, ... | Authors: | Agari, Y, Agari, K, Sakamoto, K, Kuramitsu, S, Shinkai, A. | Deposit date: | 2010-09-06 | Release date: | 2011-03-09 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | TetR-family transcriptional repressor Thermus thermophilus FadR controls fatty acid degradation. Microbiology, 157, 2011
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4OOO
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![BU of 4ooo by Molmil](/molmil-images/mine/4ooo) | |
3R92
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![BU of 3r92 by Molmil](/molmil-images/mine/3r92) | Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model. | Descriptor: | (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide, Heat shock protein HSP 90-alpha | Authors: | Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E.M, Levin, J.I. | Deposit date: | 2011-03-24 | Release date: | 2011-06-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5801 Å) | Cite: | Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model. Bioorg.Med.Chem.Lett., 21, 2011
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7TH5
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![BU of 7th5 by Molmil](/molmil-images/mine/7th5) | Thermus thermophilus methylenetetrahydrofolate reductase | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Methylenetetrahydrofolate reductase, SODIUM ION | Authors: | Yamada, K, Koutmos, M. | Deposit date: | 2022-01-10 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | 5-Formyltetrahydrofolate promotes conformational remodeling in a methylenetetrahydrofolate reductase active site and inhibits its activity. J.Biol.Chem., 299, 2022
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7VG5
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![BU of 7vg5 by Molmil](/molmil-images/mine/7vg5) | 10,5-methenyltetrahydrofolate cyclohydrolase from Methylobacterium extorquens AM1 with tetrahydrofolate | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, Methenyltetrahydrofolate cyclohydrolase | Authors: | Kim, S, Lee, S, Kim, I.-K, Seo, H, Kim, K.-J. | Deposit date: | 2021-09-14 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural insight into a molecular mechanism of methenyltetrahydrofolate cyclohydrolase from Methylobacterium extorquens AM1. Int.J.Biol.Macromol., 202, 2022
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2P16
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![BU of 2p16 by Molmil](/molmil-images/mine/2p16) | Factor Xa in Complex with the Inhibitor APIXABAN (BMS-562247) AKA 1-(4-METHOXYPHENYL)-7-OXO-6-(4-(2-OXO-1-PIPERIDINYL)PHENYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3, 4-C]PYRIDINE-3-CARBOXAMIDE | Descriptor: | 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE, CALCIUM ION, Coagulation factor X (EC 3.4.21.6) (Stuart factor) (Stuart-Prower factor) | Authors: | Alexander, R. | Deposit date: | 2007-03-02 | Release date: | 2007-10-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of 1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro- 1H-pyrazolo[3,4-c]pyridine-3-carboxamide (Apixaban, BMS-562247), a Highly Potent, Selective, Efficacious, and Orally Bioavailable Inhibitor of Blood Coagulation Factor Xa. J.Med.Chem., 50, 2007
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1N8C
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![BU of 1n8c by Molmil](/molmil-images/mine/1n8c) | Solution Structure of a Cis-Opened (10R)-N6-Deoxyadenosine Adduct of (9S,10R)-(9,10)-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a DNA Duplex | Descriptor: | (9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE, 5'-D(*CP*CP*TP*CP*GP*TP*GP*AP*CP*CP*G)-3', 5'-D(*CP*GP*GP*TP*CP*AP*CP*GP*AP*GP*G)-3' | Authors: | Volk, D.E, Thiviyanathan, V, Rice, J.S, Luxon, B.A, Shah, J.H, Yagi, H, Sayer, J.M, Yeh, H.J.C, Jerina, D.M, Gorenstein, D.G. | Deposit date: | 2002-11-20 | Release date: | 2003-02-14 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution Structure of a Cis-Opened (10R)-N6-Deoxyadenosine Adduct of (9S,10R)-(9,10)-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a DNA Duplex Biochemistry, 42, 2003
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1W3K
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![BU of 1w3k by Molmil](/molmil-images/mine/1w3k) | ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN COMPLEX WITH CELLOBIO DERIVED-TETRAHYDROOXAZINE | Descriptor: | ENDOGLUCANASE 5A, GLYCEROL, SULFATE ION, ... | Authors: | Gloster, T.M, Macdonald, J.M, Tarling, C.A, Stick, R.V, Withers, S.W, Davies, G.J. | Deposit date: | 2004-07-16 | Release date: | 2004-09-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural, Thermodynamic, and Kinetic Analyses of Tetrahydrooxazine-Derived Inhibitors Bound to {Beta}-Glucosidases J.Biol.Chem., 279, 2004
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1W3L
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![BU of 1w3l by Molmil](/molmil-images/mine/1w3l) | ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN COMPLEX WITH CELLOTRI DERIVED-TETRAHYDROOXAZINE | Descriptor: | ENDOGLUCANASE 5A, GLYCEROL, SULFATE ION, ... | Authors: | Gloster, T.M, Macdonald, J.M, Tarling, C.A, Stick, R.V, Withers, S.W, Davies, G.J. | Deposit date: | 2004-07-16 | Release date: | 2004-09-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Structural, Thermodynamic, and Kinetic Analyses of Tetrahydrooxazine-Derived Inhibitors Bound to {Beta}-Glucosidases J.Biol.Chem., 279, 2004
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5T18
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![BU of 5t18 by Molmil](/molmil-images/mine/5t18) | Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide | Descriptor: | 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide, Tyrosine-protein kinase BTK | Authors: | Muckelbauer, J.K. | Deposit date: | 2016-08-18 | Release date: | 2017-03-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers. J. Med. Chem., 59, 2016
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5TEJ
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![BU of 5tej by Molmil](/molmil-images/mine/5tej) | Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Vibrio vulnificus with 2,5 Furan Dicarboxylic and NADH | Descriptor: | 2,5 Furan Dicarboxylic Acid, 4-hydroxy-tetrahydrodipicolinate reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Mank, N, Arnette, K, Klapper, V, Chruszcz, M. | Deposit date: | 2016-09-21 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus. Biochim Biophys Acta Gen Subj, 1865, 2021
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5TJY
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![BU of 5tjy by Molmil](/molmil-images/mine/5tjy) | Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Mycobacterium tuberculosis with 2,6 Pyridine Dicarboxylic Acid and NADH | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-hydroxy-tetrahydrodipicolinate reductase, ... | Authors: | Mank, N, Arnette, K, Klapper, V, Chruszcz, M. | Deposit date: | 2016-10-05 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus. Biochim Biophys Acta Gen Subj, 1865, 2021
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1NOJ
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![BU of 1noj by Molmil](/molmil-images/mine/1noj) | |
1NOK
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![BU of 1nok by Molmil](/molmil-images/mine/1nok) | |
2OV4
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![BU of 2ov4 by Molmil](/molmil-images/mine/2ov4) | |
1F6Y
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![BU of 1f6y by Molmil](/molmil-images/mine/1f6y) | |
1TSN
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![BU of 1tsn by Molmil](/molmil-images/mine/1tsn) | THYMIDYLATE SYNTHASE TERNARY COMPLEX WITH FDUMP AND METHYLENETETRAHYDROFOLATE | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, PHOSPHATE ION, ... | Authors: | Hyatt, D.C, Maley, F, Montfort, W.R. | Deposit date: | 1996-12-02 | Release date: | 1997-07-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Use of strain in a stereospecific catalytic mechanism: crystal structures of Escherichia coli thymidylate synthase bound to FdUMP and methylenetetrahydrofolate. Biochemistry, 36, 1997
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5QCK
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![BU of 5qck by Molmil](/molmil-images/mine/5qck) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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5QCM
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![BU of 5qcm by Molmil](/molmil-images/mine/5qcm) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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5QCL
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![BU of 5qcl by Molmil](/molmil-images/mine/5qcl) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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5QCN
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![BU of 5qcn by Molmil](/molmil-images/mine/5qcn) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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