data_UY9
# 
_chem_comp.id                                    UY9 
_chem_comp.name                                  "6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H28 F3 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_chem_comp.pdbx_modified_date                    2023-01-06 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        587.595 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UY9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8E9F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
UY9 N1  N1  N 0 1 N N N 12.202 18.419 24.889 1.019  -0.274 -1.288 N1  UY9 1  
UY9 N3  N2  N 0 1 Y N N 7.425  13.829 22.788 -4.236 -3.433 1.197  N3  UY9 2  
UY9 C4  C1  C 0 1 Y N N 11.119 18.906 21.452 -1.941 1.946  -1.367 C4  UY9 3  
UY9 C5  C2  C 0 1 Y N N 10.432 18.258 20.435 -3.279 1.921  -1.024 C5  UY9 4  
UY9 C6  C3  C 0 1 Y N N 9.760  17.082 20.732 -3.803 0.840  -0.343 C6  UY9 5  
UY9 C7  C4  C 0 1 N N N 10.520 16.634 24.426 -0.735 -1.358 0.056  C7  UY9 6  
UY9 C8  C5  C 0 1 N N N 11.766 17.045 25.164 0.352  -1.542 -1.000 C8  UY9 7  
UY9 C10 C6  C 0 1 Y N N 9.058  15.293 22.264 -3.555 -1.391 0.749  C10 UY9 8  
UY9 C13 C7  C 0 1 Y N N 9.553  14.027 22.117 -4.031 -1.378 2.027  C13 UY9 9  
UY9 C15 C8  C 0 1 Y N N 13.052 17.162 17.244 -4.649 5.164  1.508  C15 UY9 10 
UY9 C17 C9  C 0 1 N N N 6.725  16.140 23.030 -3.303 -3.180 -1.117 C17 UY9 11 
UY9 C20 C10 C 0 1 Y N N 15.208 19.018 27.009 4.670  -0.057 -0.619 C20 UY9 12 
UY9 C21 C11 C 0 1 Y N N 13.385 19.947 28.086 4.331  -0.395 -2.881 C21 UY9 13 
UY9 C22 C12 C 0 1 Y N N 12.508 19.573 27.062 2.952  -0.423 -2.730 C22 UY9 14 
UY9 C24 C13 C 0 1 Y N N 16.331 17.631 24.823 3.660  0.281  1.962  C24 UY9 15 
UY9 C26 C14 C 0 1 Y N N 16.595 18.726 26.966 5.554  0.133  0.474  C26 UY9 16 
UY9 C28 C15 C 0 1 N N N 17.878 17.801 22.874 2.987  -0.902 4.034  C28 UY9 17 
UY9 C1  C16 C 0 1 Y N N 9.774  16.555 22.021 -2.986 -0.234 0.012  C1  UY9 18 
UY9 C11 C17 C 0 1 N N N 10.419 18.841 19.044 -4.170 3.079  -1.393 C11 UY9 19 
UY9 C12 C18 C 0 1 Y N N 7.736  15.117 22.690 -3.699 -2.702 0.256  C12 UY9 20 
UY9 C14 C19 C 0 1 Y N N 12.595 19.194 17.828 -3.312 5.109  -0.185 C14 UY9 21 
UY9 C16 C20 C 0 1 Y N N 11.870 17.120 17.912 -5.009 4.102  0.763  C16 UY9 22 
UY9 C18 C21 C 0 1 Y N N 13.013 18.898 25.968 2.396  -0.251 -1.472 C18 UY9 23 
UY9 C19 C22 C 0 1 Y N N 14.400 18.608 25.936 3.276  -0.067 -0.379 C19 UY9 24 
UY9 C2  C23 C 0 1 Y N N 10.495 17.195 23.034 -1.639 -0.216 -0.326 C2  UY9 25 
UY9 C23 C24 C 0 1 Y N N 14.998 17.911 24.850 2.791  0.104  0.925  C23 UY9 26 
UY9 C25 C25 C 0 1 Y N N 17.116 18.033 25.892 5.032  0.299  1.749  C25 UY9 27 
UY9 C27 C26 C 0 1 N N N 16.954 16.901 23.653 3.123  0.463  3.358  C27 UY9 28 
UY9 C29 C27 C 0 1 N N N 17.554 19.096 28.069 7.011  0.154  0.258  C29 UY9 29 
UY9 C3  C28 C 0 1 Y N N 11.155 18.389 22.741 -1.116 0.876  -1.028 C3  UY9 30 
UY9 C30 C29 C 0 1 N N N 18.133 20.388 30.042 9.294  0.356  1.087  C30 UY9 31 
UY9 C31 C30 C 0 1 N N N 8.607  11.708 22.434 -5.040 -3.058 3.589  C31 UY9 32 
UY9 C9  C31 C 0 1 N N N 11.961 19.116 23.745 0.319  0.873  -1.382 C9  UY9 33 
UY9 F1  F1  F 0 1 N N N 6.046  16.518 21.968 -2.917 -2.085 -1.898 F1  UY9 34 
UY9 F2  F2  F 0 1 N N N 7.250  17.223 23.596 -2.234 -4.075 -1.009 F2  UY9 35 
UY9 F3  F3  F 0 1 N N N 5.926  15.669 23.953 -4.390 -3.822 -1.720 F3  UY9 36 
UY9 N2  N3  N 0 1 Y N N 11.593 18.405 18.291 -4.161 4.067  -0.312 N2  UY9 37 
UY9 N4  N4  N 0 1 Y N N 8.561  13.162 22.432 -4.454 -2.624 2.319  N4  UY9 38 
UY9 N5  N5  N 0 1 Y N N 13.488 18.469 17.182 -3.613 5.764  0.903  N5  UY9 39 
UY9 N6  N6  N 0 1 Y N N 14.685 19.694 28.079 5.136  -0.218 -1.858 N6  UY9 40 
UY9 N7  N7  N 0 1 N N N 17.226 20.018 28.967 7.845  0.335  1.301  N7  UY9 41 
UY9 O1  O1  O 0 1 N N N 12.427 20.236 23.616 0.861  1.895  -1.754 O1  UY9 42 
UY9 O2  O2  O 0 1 N N N 18.613 18.472 28.110 7.462  0.009  -0.862 O2  UY9 43 
UY9 H1  H1  H 0 1 N N N 11.636 19.830 21.237 -1.534 2.795  -1.897 H1  UY9 44 
UY9 H2  H2  H 0 1 N N N 9.218  16.567 19.952 -4.852 0.825  -0.084 H2  UY9 45 
UY9 H3  H3  H 0 1 N N N 9.641  17.002 24.976 -1.322 -2.273 0.133  H3  UY9 46 
UY9 H4  H4  H 0 1 N N N 10.484 15.536 24.370 -0.272 -1.143 1.018  H4  UY9 47 
UY9 H5  H5  H 0 1 N N N 11.574 16.953 26.243 -0.098 -1.925 -1.916 H5  UY9 48 
UY9 H6  H6  H 0 1 N N N 12.578 16.361 24.877 1.088  -2.259 -0.636 H6  UY9 49 
UY9 H7  H7  H 0 1 N N N 10.554 13.765 21.806 -4.063 -0.523 2.687  H7  UY9 50 
UY9 H8  H8  H 0 1 N N N 13.568 16.309 16.828 -5.116 5.480  2.430  H8  UY9 51 
UY9 H9  H9  H 0 1 N N N 12.976 20.475 28.935 4.754  -0.522 -3.867 H9  UY9 52 
UY9 H10 H10 H 0 1 N N N 11.456 19.808 27.126 2.314  -0.570 -3.590 H10 UY9 53 
UY9 H11 H11 H 0 1 N N N 18.313 17.241 22.033 2.302  -1.526 3.460  H11 UY9 54 
UY9 H12 H12 H 0 1 N N N 17.312 18.662 22.488 3.964  -1.383 4.081  H12 UY9 55 
UY9 H13 H13 H 0 1 N N N 18.684 18.158 23.533 2.598  -0.770 5.044  H13 UY9 56 
UY9 H14 H14 H 0 1 N N N 10.421 19.939 19.112 -3.804 3.541  -2.310 H14 UY9 57 
UY9 H15 H15 H 0 1 N N N 9.510  18.508 18.521 -5.187 2.719  -1.549 H15 UY9 58 
UY9 H16 H16 H 0 1 N N N 12.653 20.263 17.968 -2.518 5.361  -0.872 H16 UY9 59 
UY9 H17 H17 H 0 1 N N N 11.268 16.245 18.106 -5.812 3.411  0.972  H17 UY9 60 
UY9 H18 H18 H 0 1 N N N 14.378 17.595 24.024 1.727  0.093  1.110  H18 UY9 61 
UY9 H19 H19 H 0 1 N N N 18.170 17.796 25.884 5.700  0.440  2.586  H19 UY9 62 
UY9 H20 H20 H 0 1 N N N 16.155 16.545 22.986 3.808  1.087  3.932  H20 UY9 63 
UY9 H21 H21 H 0 1 N N N 17.526 16.041 24.031 2.146  0.945  3.311  H21 UY9 64 
UY9 H22 H22 H 0 1 N N N 17.666 21.164 30.666 9.611  -0.594 0.658  H22 UY9 65 
UY9 H23 H23 H 0 1 N N N 18.351 19.504 30.659 9.548  1.166  0.403  H23 UY9 66 
UY9 H24 H24 H 0 1 N N N 19.069 20.776 29.614 9.800  0.512  2.039  H24 UY9 67 
UY9 H25 H25 H 0 1 N N N 7.632  11.310 22.751 -6.122 -2.929 3.553  H25 UY9 68 
UY9 H26 H26 H 0 1 N N N 8.838  11.347 21.421 -4.805 -4.108 3.759  H26 UY9 69 
UY9 H27 H27 H 0 1 N N N 9.386  11.367 23.132 -4.630 -2.458 4.402  H27 UY9 70 
UY9 H28 H28 H 0 1 N N N 16.335 20.468 28.902 7.485  0.452  2.195  H28 UY9 71 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
UY9 N5  C15 SING Y N 1  
UY9 N5  C14 DOUB Y N 2  
UY9 C15 C16 DOUB Y N 3  
UY9 C14 N2  SING Y N 4  
UY9 C16 N2  SING Y N 5  
UY9 N2  C11 SING N N 6  
UY9 C11 C5  SING N N 7  
UY9 C5  C6  DOUB Y N 8  
UY9 C5  C4  SING Y N 9  
UY9 C6  C1  SING Y N 10 
UY9 C4  C3  DOUB Y N 11 
UY9 F1  C17 SING N N 12 
UY9 C1  C10 SING N N 13 
UY9 C1  C2  DOUB Y N 14 
UY9 C13 C10 DOUB Y N 15 
UY9 C13 N4  SING Y N 16 
UY9 C10 C12 SING Y N 17 
UY9 N4  C31 SING N N 18 
UY9 N4  N3  SING Y N 19 
UY9 C12 N3  DOUB Y N 20 
UY9 C12 C17 SING N N 21 
UY9 C3  C2  SING Y N 22 
UY9 C3  C9  SING N N 23 
UY9 C28 C27 SING N N 24 
UY9 C17 F2  SING N N 25 
UY9 C17 F3  SING N N 26 
UY9 C2  C7  SING N N 27 
UY9 O1  C9  DOUB N N 28 
UY9 C27 C24 SING N N 29 
UY9 C9  N1  SING N N 30 
UY9 C7  C8  SING N N 31 
UY9 C24 C23 DOUB Y N 32 
UY9 C24 C25 SING Y N 33 
UY9 C23 C19 SING Y N 34 
UY9 N1  C8  SING N N 35 
UY9 N1  C18 SING N N 36 
UY9 C25 C26 DOUB Y N 37 
UY9 C19 C18 SING Y N 38 
UY9 C19 C20 DOUB Y N 39 
UY9 C18 C22 DOUB Y N 40 
UY9 C26 C20 SING Y N 41 
UY9 C26 C29 SING N N 42 
UY9 C20 N6  SING Y N 43 
UY9 C22 C21 SING Y N 44 
UY9 C29 O2  DOUB N N 45 
UY9 C29 N7  SING N N 46 
UY9 N6  C21 DOUB Y N 47 
UY9 N7  C30 SING N N 48 
UY9 C4  H1  SING N N 49 
UY9 C6  H2  SING N N 50 
UY9 C7  H3  SING N N 51 
UY9 C7  H4  SING N N 52 
UY9 C8  H5  SING N N 53 
UY9 C8  H6  SING N N 54 
UY9 C13 H7  SING N N 55 
UY9 C15 H8  SING N N 56 
UY9 C21 H9  SING N N 57 
UY9 C22 H10 SING N N 58 
UY9 C28 H11 SING N N 59 
UY9 C28 H12 SING N N 60 
UY9 C28 H13 SING N N 61 
UY9 C11 H14 SING N N 62 
UY9 C11 H15 SING N N 63 
UY9 C14 H16 SING N N 64 
UY9 C16 H17 SING N N 65 
UY9 C23 H18 SING N N 66 
UY9 C25 H19 SING N N 67 
UY9 C27 H20 SING N N 68 
UY9 C27 H21 SING N N 69 
UY9 C30 H22 SING N N 70 
UY9 C30 H23 SING N N 71 
UY9 C30 H24 SING N N 72 
UY9 C31 H25 SING N N 73 
UY9 C31 H26 SING N N 74 
UY9 C31 H27 SING N N 75 
UY9 N7  H28 SING N N 76 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
UY9 SMILES           ACDLabs              12.01 "FC(F)(F)c1nn(C)cc1c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)c1ccnc2c1cc(CC)cc2C(=O)NC"                                                                                                                                       
UY9 InChI            InChI                1.06  "InChI=1S/C31H28F3N7O2/c1-4-18-11-23-26(5-7-37-27(23)24(12-18)29(42)35-2)41-9-6-20-21(25-16-39(3)38-28(25)31(32,33)34)13-19(14-22(20)30(41)43)15-40-10-8-36-17-40/h5,7-8,10-14,16-17H,4,6,9,15H2,1-3H3,(H,35,42)" 
UY9 InChIKey         InChI                1.06  SHGMSJNVTCKQHS-UHFFFAOYSA-N                                                                                                                                                                                       
UY9 SMILES_CANONICAL CACTVS               3.385 "CCc1cc(C(=O)NC)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4c6cn(C)nc6C(F)(F)F)C3=O)c2c1"                                                                                                                                       
UY9 SMILES           CACTVS               3.385 "CCc1cc(C(=O)NC)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4c6cn(C)nc6C(F)(F)F)C3=O)c2c1"                                                                                                                                       
UY9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cc2c(ccnc2c(c1)C(=O)NC)N3CCc4c(cc(cc4C3=O)Cn5ccnc5)c6cn(nc6C(F)(F)F)C"                                                                                                                                       
UY9 SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1cc2c(ccnc2c(c1)C(=O)NC)N3CCc4c(cc(cc4C3=O)Cn5ccnc5)c6cn(nc6C(F)(F)F)C"                                                                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
UY9 "SYSTEMATIC NAME" ACDLabs              12.01 "6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide" 
UY9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]-~{N}-methyl-quinoline-8-carboxamide"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UY9 "Create component" 2022-08-29 RCSB 
UY9 "Initial release"  2023-01-11 RCSB 
# 
