data_YEA
# 
_chem_comp.id                                    YEA 
_chem_comp.name                                  "3-fluoranyl-~{N}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H16 F4 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-30 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        444.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YEA 
_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        8X8Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
YEA CAC C1  C 0 1 Y N N N N N 28.019 -22.073 -15.399 -4.544 2.587  1.108  CAC YEA 1  
YEA CAD C2  C 0 1 Y N N N N N 27.995 -22.944 -16.496 -4.421 1.283  0.587  CAD YEA 2  
YEA CAE C3  C 0 1 Y N N N N N 29.106 -23.791 -16.218 -5.680 0.774  0.449  CAE YEA 3  
YEA CAF C4  C 0 1 Y N N N N N 27.039 -22.806 -17.683 -3.153 0.590  0.251  CAF YEA 4  
YEA CAG C5  C 0 1 Y N N N N N 27.009 -23.678 -18.785 -2.205 1.229  -0.537 CAG YEA 5  
YEA CAH C6  C 0 1 Y N N N N N 26.112 -23.437 -19.885 -1.018 0.569  -0.847 CAH YEA 6  
YEA CAI C7  C 0 1 Y N N N N N 25.289 -22.342 -19.875 -0.794 -0.739 -0.356 CAI YEA 7  
YEA CAJ C8  C 0 1 Y N N N N N 25.332 -21.437 -18.772 -1.762 -1.362 0.435  CAJ YEA 8  
YEA CAK C9  C 0 1 Y N N N N N 26.206 -21.680 -17.702 -2.918 -0.703 0.736  CAK YEA 9  
YEA CAL C10 C 0 1 N N N N N N 26.024 -24.305 -21.022 0.019  1.189  -1.674 CAL YEA 10 
YEA CAM C11 C 0 1 N N N N N N 25.119 -23.998 -22.040 1.144  0.507  -1.942 CAM YEA 11 
YEA CAO C12 C 0 1 N N N N N N 24.397 -22.101 -20.951 0.466  -1.404 -0.702 CAO YEA 12 
YEA CAP C13 C 0 1 N N N N N N 23.406 -22.648 -23.055 2.620  -1.429 -1.810 CAP YEA 13 
YEA CAQ C14 C 0 1 Y N N N N N 23.878 -21.416 -23.804 3.656  -1.118 -0.761 CAQ YEA 14 
YEA CAR C15 C 0 1 Y N N N N N 25.227 -21.208 -23.995 3.784  -1.938 0.346  CAR YEA 15 
YEA CAS C16 C 0 1 Y N N N N N 25.639 -20.075 -24.666 4.735  -1.660 1.315  CAS YEA 16 
YEA CAT C17 C 0 1 Y N N N N N 24.720 -19.151 -25.158 5.560  -0.560 1.180  CAT YEA 17 
YEA CAU C18 C 0 1 Y N N N N N 23.361 -19.365 -24.972 5.434  0.270  0.066  CAU YEA 18 
YEA CAV C19 C 0 1 Y N N N N N 22.954 -20.505 -24.283 4.478  -0.020 -0.909 CAV YEA 19 
YEA CAW C20 C 0 1 N N N N N N 22.279 -18.387 -25.473 6.313  1.449  -0.085 CAW YEA 20 
YEA CAZ C21 C 0 1 N N N N N N 19.996 -17.360 -24.882 8.110  2.893  0.706  CAZ YEA 21 
YEA CBA C22 C 0 1 N N N N N N 29.647 -24.952 -17.025 -6.035 -0.594 -0.072 CBA YEA 22 
YEA FBB F1  F 0 1 N N N N N N 28.734 -25.953 -16.935 -7.425 -0.750 -0.065 FBB YEA 23 
YEA FBC F2  F 0 1 N N N N N N 30.824 -25.368 -16.473 -5.557 -0.734 -1.380 FBC YEA 24 
YEA FBD F3  F 0 1 N N N N N N 29.853 -24.540 -18.318 -5.452 -1.570 0.744  FBD YEA 25 
YEA FBF F4  F 0 1 N N N N N N 26.970 -19.873 -24.830 4.854  -2.465 2.394  FBF YEA 26 
YEA NAA N1  N 0 1 Y N N N N N 29.639 -23.457 -15.076 -6.548 1.718  0.864  NAA YEA 27 
YEA NAB N2  N 0 1 Y N N N N N 28.989 -22.423 -14.583 -5.816 2.839  1.270  NAB YEA 28 
YEA NAN N3  N 0 1 N N N N N N 24.337 -22.920 -21.977 1.364  -0.755 -1.470 NAN YEA 29 
YEA NAX N4  N 0 1 N N N N N N 21.120 -18.229 -24.581 7.239  1.724  0.855  NAX YEA 30 
YEA OAY O1  O 0 1 N N N N N N 22.386 -17.805 -26.517 6.201  2.171  -1.057 OAY YEA 31 
YEA OBE O2  O 0 1 N N N N N N 23.586 -20.977 -20.917 0.699  -2.530 -0.300 OBE YEA 32 
YEA H1  H1  H 0 1 N N N N N N 27.345 -21.243 -15.247 -3.730 3.258  1.336  H1  YEA 33 
YEA H2  H2  H 0 1 N N N N N N 27.664 -24.536 -18.807 -2.387 2.227  -0.907 H2  YEA 34 
YEA H3  H3  H 0 1 N N N N N N 24.693 -20.567 -18.761 -1.594 -2.360 0.811  H3  YEA 35 
YEA H4  H4  H 0 1 N N N N N N 26.237 -20.985 -16.876 -3.665 -1.187 1.348  H4  YEA 36 
YEA H5  H5  H 0 1 N N N N N N 26.648 -25.184 -21.090 -0.120 2.186  -2.065 H5  YEA 37 
YEA H6  H6  H 0 1 N N N N N N 25.051 -24.649 -22.899 1.903  0.974  -2.553 H6  YEA 38 
YEA H7  H7  H 0 1 N N N N N N 22.403 -22.468 -22.641 2.969  -1.077 -2.781 H7  YEA 39 
YEA H8  H8  H 0 1 N N N N N N 23.372 -23.508 -23.740 2.455  -2.505 -1.851 H8  YEA 40 
YEA H9  H9  H 0 1 N N N N N N 25.950 -21.920 -23.625 3.141  -2.799 0.455  H9  YEA 41 
YEA H10 H10 H 0 1 N N N N N N 25.063 -18.271 -25.682 6.298  -0.340 1.938  H10 YEA 42 
YEA H11 H11 H 0 1 N N N N N N 21.901 -20.680 -24.120 4.376  0.619  -1.774 H11 YEA 43 
YEA H12 H12 H 0 1 N N N N N N 19.261 -17.414 -24.065 7.502  3.796  0.663  H12 YEA 44 
YEA H13 H13 H 0 1 N N N N N N 20.351 -16.324 -24.987 8.788  2.951  1.557  H13 YEA 45 
YEA H14 H14 H 0 1 N N N N N N 19.524 -17.683 -25.822 8.688  2.800  -0.213 H14 YEA 46 
YEA H15 H15 H 0 1 N N N N N N 30.417 -23.913 -14.644 -7.515 1.634  0.879  H15 YEA 47 
YEA H16 H16 H 0 1 N N N N N N 21.105 -18.746 -23.725 7.328  1.149  1.631  H16 YEA 48 
# 
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 
YEA OAY CAW DOUB N N 1  
YEA CAW CAU SING N N 2  
YEA CAW NAX SING N N 3  
YEA CAT CAU DOUB Y N 4  
YEA CAT CAS SING Y N 5  
YEA CAU CAV SING Y N 6  
YEA CAZ NAX SING N N 7  
YEA FBF CAS SING N N 8  
YEA CAS CAR DOUB Y N 9  
YEA CAV CAQ DOUB Y N 10 
YEA CAR CAQ SING Y N 11 
YEA CAQ CAP SING N N 12 
YEA CAP NAN SING N N 13 
YEA CAM NAN SING N N 14 
YEA CAM CAL DOUB N N 15 
YEA NAN CAO SING N N 16 
YEA CAL CAH SING N N 17 
YEA CAO OBE DOUB N N 18 
YEA CAO CAI SING N N 19 
YEA CAH CAI DOUB Y N 20 
YEA CAH CAG SING Y N 21 
YEA CAI CAJ SING Y N 22 
YEA CAG CAF DOUB Y N 23 
YEA CAJ CAK DOUB Y N 24 
YEA FBD CBA SING N N 25 
YEA CAK CAF SING Y N 26 
YEA CAF CAD SING N N 27 
YEA CBA FBB SING N N 28 
YEA CBA FBC SING N N 29 
YEA CBA CAE SING N N 30 
YEA CAD CAE DOUB Y N 31 
YEA CAD CAC SING Y N 32 
YEA CAE NAA SING Y N 33 
YEA CAC NAB DOUB Y N 34 
YEA NAA NAB SING Y N 35 
YEA CAC H1  SING N N 36 
YEA CAG H2  SING N N 37 
YEA CAJ H3  SING N N 38 
YEA CAK H4  SING N N 39 
YEA CAL H5  SING N N 40 
YEA CAM H6  SING N N 41 
YEA CAP H7  SING N N 42 
YEA CAP H8  SING N N 43 
YEA CAR H9  SING N N 44 
YEA CAT H10 SING N N 45 
YEA CAV H11 SING N N 46 
YEA CAZ H12 SING N N 47 
YEA CAZ H13 SING N N 48 
YEA CAZ H14 SING N N 49 
YEA NAA H15 SING N N 50 
YEA NAX H16 SING N N 51 
# 
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 
YEA InChI            InChI                1.06  "InChI=1S/C22H16F4N4O2/c1-27-20(31)15-6-12(7-16(23)9-15)11-30-5-4-14-8-13(2-3-17(14)21(30)32)18-10-28-29-19(18)22(24,25)26/h2-10H,11H2,1H3,(H,27,31)(H,28,29)" 
YEA InChIKey         InChI                1.06  OCMZUTUUYBFIFC-UHFFFAOYSA-N                                                                                                                                    
YEA SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1cc(F)cc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1"                                                                                                   
YEA SMILES           CACTVS               3.385 "CNC(=O)c1cc(F)cc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1"                                                                                                   
YEA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cc(cc(c1)F)CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F"                                                                                                   
YEA SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cc(cc(c1)F)CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           YEA 
_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        "3-fluoranyl-~{N}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YEA "Create component" 2023-11-30 PDBJ 
YEA "Initial release"  2024-12-04 RCSB 
# 
