data_7YE
# 
_chem_comp.id                                    7YE 
_chem_comp.name                                  "N-[4-[(5R)-6-oxidanylidene-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H21 F3 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-[4-[(5R)-6-oxo-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-09-15 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        530.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7YE 
_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        7PPH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
7YE N3  N1  N 0 1 N N N 15.591 7.636  1.596  3.970  -0.183 0.397  N3  7YE 1  
7YE C4  C1  C 0 1 N N N 14.710 8.568  2.052  4.887  0.003  -0.573 C4  7YE 2  
7YE C6  C2  C 0 1 Y N N 14.368 7.062  -0.430 2.213  -0.848 -1.117 C6  7YE 3  
7YE C7  C3  C 0 1 Y N N 14.082 6.109  -1.411 0.875  -0.920 -1.439 C7  7YE 4  
7YE C8  C4  C 0 1 Y N N 14.707 4.872  -1.373 -0.080 -0.389 -0.568 C8  7YE 5  
7YE C15 C5  C 0 1 N N N 13.331 3.537  -5.846 -3.579 -2.043 0.691  C15 7YE 6  
7YE C20 C6  C 0 1 Y N N 15.710 2.941  -6.981 -5.517 -0.484 1.785  C20 7YE 7  
7YE C21 C7  C 0 1 Y N N 16.864 2.760  -7.712 -6.547 0.193  2.435  C21 7YE 8  
7YE C22 C8  C 0 1 Y N N 18.040 2.444  -7.058 -6.998 1.392  1.976  C22 7YE 9  
7YE C26 C9  C 0 1 Y N N 18.217 2.012  -2.987 -5.284 3.042  -1.419 C26 7YE 10 
7YE C28 C10 C 0 1 Y N N 16.919 2.485  -4.960 -5.378 1.268  0.165  C28 7YE 11 
7YE C32 C11 C 0 1 N N N 16.120 8.705  4.064  7.300  0.365  -1.184 C32 7YE 12 
7YE C33 C12 C 0 1 Y N N 15.562 8.989  5.496  8.561  0.480  -0.372 C33 7YE 13 
7YE C38 C13 C 0 1 Y N N 16.012 8.571  6.760  9.885  0.680  -0.727 C38 7YE 14 
7YE C37 C14 C 0 1 Y N N 15.293 9.027  7.862  10.844 0.743  0.267  C37 7YE 15 
7YE N36 N2  N 0 1 Y N N 14.229 9.827  7.778  10.508 0.615  1.536  N36 7YE 16 
7YE C35 C15 C 0 1 Y N N 13.773 10.232 6.578  9.258  0.424  1.908  C35 7YE 17 
7YE C34 C16 C 0 1 Y N N 14.424 9.819  5.403  8.246  0.350  0.969  C34 7YE 18 
7YE C39 C17 C 0 1 N N N 14.155 10.119 3.918  6.760  0.144  1.100  C39 7YE 19 
7YE N31 N3  N 0 1 N N N 14.968 9.112  3.238  6.187  0.155  -0.251 N31 7YE 20 
7YE O5  O1  O 0 1 N N N 13.654 8.945  1.521  4.542  0.034  -1.738 O5  7YE 21 
7YE C2  C18 C 0 1 Y N N 15.322 6.816  0.578  2.612  -0.249 0.072  C2  7YE 22 
7YE C1  C19 C 0 1 Y N N 15.940 5.560  0.598  1.665  0.285  0.938  C1  7YE 23 
7YE C30 C20 C 0 1 Y N N 15.654 4.603  -0.389 0.325  0.212  0.626  C30 7YE 24 
7YE C9  C21 C 0 1 N N N 14.449 3.909  -2.373 -1.513 -0.463 -0.909 C9  7YE 25 
7YE C29 C22 C 0 1 N N N 14.753 4.186  -3.853 -2.529 0.119  0.038  C29 7YE 26 
7YE N10 N4  N 0 1 N N N 13.904 2.743  -1.979 -1.874 -1.022 -2.017 N10 7YE 27 
7YE N11 N5  N 0 1 N N N 13.636 1.805  -2.757 -3.220 -1.140 -2.372 N11 7YE 28 
7YE C12 C23 C 0 1 N N N 13.915 1.824  -4.175 -4.188 -0.957 -1.454 C12 7YE 29 
7YE O13 O2  O 0 1 N N N 13.680 0.860  -4.901 -5.355 -0.986 -1.784 O13 7YE 30 
7YE C14 C24 C 0 1 N N R 14.428 3.055  -4.857 -3.816 -0.707 -0.017 C14 7YE 31 
7YE F17 F1  F 0 1 N N N 13.153 2.689  -6.855 -3.161 -1.807 2.005  F17 7YE 32 
7YE F18 F2  F 0 1 N N N 13.763 4.664  -6.395 -4.768 -2.780 0.705  F18 7YE 33 
7YE F16 F3  F 0 1 N N N 12.147 3.670  -5.225 -2.592 -2.763 0.009  F16 7YE 34 
7YE C19 C25 C 0 1 Y N N 15.731 2.803  -5.608 -4.933 0.036  0.670  C19 7YE 35 
7YE C27 C26 C 0 1 Y N N 17.005 2.321  -3.588 -4.801 1.840  -0.985 C27 7YE 36 
7YE C25 C27 C 0 1 Y N N 19.330 1.843  -3.788 -6.310 3.672  -0.718 C25 7YE 37 
7YE N24 N6  N 0 1 Y N N 19.230 1.985  -5.102 -6.845 3.137  0.352  N24 7YE 38 
7YE C23 C28 C 0 1 Y N N 18.073 2.300  -5.699 -6.421 1.961  0.827  C23 7YE 39 
7YE H1  H1  H 0 1 N N N 16.482 7.562  2.045  4.253  -0.275 1.320  H1  7YE 40 
7YE H2  H2  H 0 1 N N N 13.847 8.008  -0.444 2.951  -1.262 -1.788 H2  7YE 41 
7YE H3  H3  H 0 1 N N N 13.376 6.335  -2.197 0.565  -1.385 -2.363 H3  7YE 42 
7YE H4  H4  H 0 1 N N N 14.787 3.191  -7.483 -5.174 -1.432 2.174  H4  7YE 43 
7YE H5  H5  H 0 1 N N N 16.850 2.864  -8.787 -6.993 -0.240 3.318  H5  7YE 44 
7YE H6  H6  H 0 1 N N N 18.946 2.309  -7.629 -7.798 1.903  2.491  H6  7YE 45 
7YE H7  H7  H 0 1 N N N 18.289 1.906  -1.915 -4.864 3.507  -2.298 H7  7YE 46 
7YE H8  H8  H 0 1 N N N 16.362 7.641  3.927  7.140  1.283  -1.750 H8  7YE 47 
7YE H9  H9  H 0 1 N N N 17.010 9.314  3.847  7.376  -0.482 -1.867 H9  7YE 48 
7YE H10 H10 H 0 1 N N N 16.873 7.928  6.871  10.165 0.785  -1.765 H10 7YE 49 
7YE H11 H11 H 0 1 N N N 15.616 8.714  8.844  11.879 0.899  0.002  H11 7YE 50 
7YE H12 H12 H 0 1 N N N 12.907 10.874 6.518  9.022  0.323  2.957  H12 7YE 51 
7YE H13 H13 H 0 1 N N N 14.479 11.136 3.653  6.561  -0.816 1.577  H13 7YE 52 
7YE H14 H14 H 0 1 N N N 13.089 9.999  3.675  6.326  0.948  1.693  H14 7YE 53 
7YE H15 H15 H 0 1 N N N 16.645 5.324  1.382  1.980  0.749  1.861  H15 7YE 54 
7YE H16 H16 H 0 1 N N N 16.171 3.655  -0.385 -0.410 0.623  1.302  H16 7YE 55 
7YE H17 H17 H 0 1 N N N 15.828 4.406  -3.936 -2.131 0.103  1.052  H17 7YE 56 
7YE H18 H18 H 0 1 N N N 14.173 5.072  -4.151 -2.746 1.147  -0.251 H18 7YE 57 
7YE H19 H19 H 0 1 N N N 13.201 0.989  -2.376 -3.459 -1.356 -3.287 H19 7YE 58 
7YE H20 H20 H 0 1 N N N 16.120 2.435  -2.979 -3.999 1.342  -1.509 H20 7YE 59 
7YE H21 H21 H 0 1 N N N 20.282 1.595  -3.343 -6.674 4.628  -1.066 H21 7YE 60 
# 
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 
7YE C21 C22 DOUB Y N 1  
7YE C21 C20 SING Y N 2  
7YE C22 C23 SING Y N 3  
7YE C20 C19 DOUB Y N 4  
7YE F17 C15 SING N N 5  
7YE F18 C15 SING N N 6  
7YE C15 F16 SING N N 7  
7YE C15 C14 SING N N 8  
7YE C23 N24 SING Y N 9  
7YE C23 C28 DOUB Y N 10 
7YE C19 C28 SING Y N 11 
7YE C19 C14 SING N N 12 
7YE N24 C25 DOUB Y N 13 
7YE C28 C27 SING Y N 14 
7YE O13 C12 DOUB N N 15 
7YE C14 C12 SING N N 16 
7YE C14 C29 SING N N 17 
7YE C12 N11 SING N N 18 
7YE C29 C9  SING N N 19 
7YE C25 C26 SING Y N 20 
7YE C27 C26 DOUB Y N 21 
7YE N11 N10 SING N N 22 
7YE C9  N10 DOUB N N 23 
7YE C9  C8  SING N N 24 
7YE C7  C8  DOUB Y N 25 
7YE C7  C6  SING Y N 26 
7YE C8  C30 SING Y N 27 
7YE C6  C2  DOUB Y N 28 
7YE C30 C1  DOUB Y N 29 
7YE C2  C1  SING Y N 30 
7YE C2  N3  SING N N 31 
7YE O5  C4  DOUB N N 32 
7YE N3  C4  SING N N 33 
7YE C4  N31 SING N N 34 
7YE N31 C39 SING N N 35 
7YE N31 C32 SING N N 36 
7YE C39 C34 SING N N 37 
7YE C32 C33 SING N N 38 
7YE C34 C33 DOUB Y N 39 
7YE C34 C35 SING Y N 40 
7YE C33 C38 SING Y N 41 
7YE C35 N36 DOUB Y N 42 
7YE C38 C37 DOUB Y N 43 
7YE N36 C37 SING Y N 44 
7YE N3  H1  SING N N 45 
7YE C6  H2  SING N N 46 
7YE C7  H3  SING N N 47 
7YE C20 H4  SING N N 48 
7YE C21 H5  SING N N 49 
7YE C22 H6  SING N N 50 
7YE C26 H7  SING N N 51 
7YE C32 H8  SING N N 52 
7YE C32 H9  SING N N 53 
7YE C38 H10 SING N N 54 
7YE C37 H11 SING N N 55 
7YE C35 H12 SING N N 56 
7YE C39 H13 SING N N 57 
7YE C39 H14 SING N N 58 
7YE C1  H15 SING N N 59 
7YE C30 H16 SING N N 60 
7YE C29 H17 SING N N 61 
7YE C29 H18 SING N N 62 
7YE N11 H19 SING N N 63 
7YE C27 H20 SING N N 64 
7YE C25 H21 SING N N 65 
# 
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 
7YE InChI            InChI                1.06  "InChI=1S/C28H21F3N6O2/c29-28(30,31)27(22-4-1-5-23-21(22)3-2-11-33-23)13-24(35-36-25(27)38)17-6-8-20(9-7-17)34-26(39)37-15-18-10-12-32-14-19(18)16-37/h1-12,14H,13,15-16H2,(H,34,39)(H,36,38)/t27-/m1/s1" 
7YE InChIKey         InChI                1.06  KQAUKAZYPSSEKR-HHHXNRCGSA-N                                                                                                                                                                               
7YE SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)[C@]1(CC(=NNC1=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)c5cccc6ncccc56"                                                                                                                                   
7YE SMILES           CACTVS               3.385 "FC(F)(F)[C]1(CC(=NNC1=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)c5cccc6ncccc56"                                                                                                                                    
7YE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2cccnc2c1)[C@@]3(CC(=NNC3=O)c4ccc(cc4)NC(=O)N5Cc6ccncc6C5)C(F)(F)F"                                                                                                                                
7YE SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2cccnc2c1)C3(CC(=NNC3=O)c4ccc(cc4)NC(=O)N5Cc6ccncc6C5)C(F)(F)F"                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           7YE 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[4-[(5~{R})-6-oxidanylidene-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      7YE 
_pdbx_chem_comp_synonyms.name         "N-[4-[(5R)-6-oxo-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7YE "Create component"  2021-09-15 PDBE 
7YE "Initial release"   2022-06-15 RCSB 
7YE "Modify descriptor" 2022-08-22 RCSB 
# 
