data_YDW
# 
_chem_comp.id                                    YDW 
_chem_comp.name                                  "~{N}-methyl-3-[[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 H17 F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         GNS-2591 
_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                        426.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YDW 
_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        8X8X 
_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 
YDW CAC C1  C 0 1 Y N N N N N 31.036 -22.299 -16.307 -4.297 2.756  0.590  CAC YDW 1  
YDW CAD C2  C 0 1 Y N N N N N 30.932 -23.064 -17.488 -4.198 1.375  0.333  CAD YDW 2  
YDW CAE C3  C 0 1 Y N N N N N 31.960 -24.025 -17.341 -5.467 0.877  0.263  CAE YDW 3  
YDW CAF C4  C 0 1 Y N N N N N 29.912 -22.813 -18.585 -2.943 0.601  0.166  CAF YDW 4  
YDW CAG C5  C 0 1 Y N N N N N 29.822 -23.587 -19.739 -1.961 1.059  -0.702 CAG YDW 5  
YDW CAH C6  C 0 1 Y N N N N N 28.855 -23.300 -20.737 -0.783 0.328  -0.847 CAH YDW 6  
YDW CAI C7  C 0 1 Y N N N N N 27.992 -22.258 -20.569 -0.604 -0.866 -0.109 CAI YDW 7  
YDW CAJ C8  C 0 1 Y N N N N N 28.071 -21.462 -19.380 -1.606 -1.306 0.758  CAJ YDW 8  
YDW CAK C9  C 0 1 Y N N N N N 29.034 -21.747 -18.417 -2.754 -0.582 0.891  CAK YDW 9  
YDW CAL C10 C 0 1 N N N N N N 28.750 -24.084 -21.941 0.289  0.758  -1.747 CAL YDW 10 
YDW CAM C11 C 0 1 N N N N N N 27.779 -23.750 -22.895 1.403  0.015  -1.847 CAM YDW 11 
YDW CAO C12 C 0 1 N N N N N N 27.023 -21.984 -21.596 0.647  -1.610 -0.287 CAO YDW 12 
YDW CAP C13 C 0 1 N N N N N N 25.922 -22.365 -23.653 2.826  -1.889 -1.308 CAP YDW 13 
YDW CAQ C14 C 0 1 Y N N N N N 26.373 -21.117 -24.464 3.844  -1.405 -0.308 CAQ YDW 14 
YDW CAR C15 C 0 1 Y N N N N N 27.732 -20.844 -24.680 3.926  -2.001 0.938  CAR YDW 15 
YDW CAS C16 C 0 1 Y N N N N N 28.106 -19.715 -25.421 4.857  -1.562 1.862  CAS YDW 16 
YDW CAT C17 C 0 1 Y N N N N N 27.126 -18.872 -25.939 5.713  -0.527 1.545  CAT YDW 17 
YDW CAU C18 C 0 1 Y N N N N N 25.768 -19.151 -25.713 5.636  0.078  0.290  CAU YDW 18 
YDW CAV C19 C 0 1 Y N N N N N 25.401 -20.270 -24.986 4.697  -0.373 -0.640 CAV YDW 19 
YDW CAW C20 C 0 1 N N N N N N 24.649 -18.234 -26.299 6.549  1.189  -0.056 CAW YDW 20 
YDW CAZ C21 C 0 1 N N N N N N 22.457 -17.038 -26.133 8.362  2.719  0.499  CAZ YDW 21 
YDW CBA C22 C 0 1 N N N N N N 32.359 -25.164 -18.268 -5.848 -0.558 0.005  CBA YDW 22 
YDW FBB F1  F 0 1 N N N N N N 31.352 -26.101 -18.292 -5.308 -1.371 1.006  FBB YDW 23 
YDW FBC F2  F 0 1 N N N N N N 33.524 -25.690 -17.766 -7.242 -0.678 0.008  FBC YDW 24 
YDW FBD F3  F 0 1 N N N N N N 32.577 -24.705 -19.519 -5.349 -0.956 -1.240 FBD YDW 25 
YDW NAA N1  N 0 1 Y N N N N N 32.568 -23.821 -16.200 -6.318 1.902  0.469  NAA YDW 26 
YDW NAB N2  N 0 1 Y N N N N N 32.015 -22.794 -15.592 -5.564 3.064  0.671  NAB YDW 27 
YDW NAN N3  N 0 1 N N N N N N 26.962 -22.727 -22.689 1.579  -1.138 -1.138 NAN YDW 28 
YDW NAY N4  N 0 1 N N N N N N 23.482 -17.890 -25.504 7.457  1.619  0.841  NAY YDW 29 
YDW OAX O1  O 0 1 N N N N N N 24.736 -17.815 -27.416 6.480  1.714  -1.150 OAX YDW 30 
YDW OBE O2  O 0 1 N N N N N N 26.111 -20.938 -21.508 0.841  -2.643 0.329  OBE YDW 31 
YDW H1  H1  H 0 1 N N N N N N 30.418 -21.455 -16.040 -3.469 3.441  0.706  H1  YDW 32 
YDW H2  H2  H 0 1 N N N N N N 30.498 -24.418 -19.876 -2.108 1.972  -1.260 H2  YDW 33 
YDW H3  H3  H 0 1 N N N N N N 27.384 -20.642 -19.232 -1.472 -2.218 1.322  H3  YDW 34 
YDW H4  H4  H 0 1 N N N N N N 29.101 -21.134 -17.530 -3.526 -0.923 1.565  H4  YDW 35 
YDW H5  H5  H 0 1 N N N N N N 29.413 -24.921 -22.107 0.185  1.665  -2.324 H5  YDW 36 
YDW H6  H6  H 0 1 N N N N N N 27.696 -24.329 -23.803 2.187  0.341  -2.514 H6  YDW 37 
YDW H7  H7  H 0 1 N N N N N N 24.990 -22.135 -23.116 3.207  -1.737 -2.318 H7  YDW 38 
YDW H8  H8  H 0 1 N N N N N N 25.752 -23.206 -24.341 2.635  -2.950 -1.148 H8  YDW 39 
YDW H9  H9  H 0 1 N N N N N N 28.488 -21.502 -24.276 3.259  -2.812 1.191  H9  YDW 40 
YDW H10 H10 H 0 1 N N N N N N 29.151 -19.499 -25.590 4.915  -2.031 2.833  H10 YDW 41 
YDW H11 H11 H 0 1 N N N N N N 27.410 -18.004 -26.515 6.437  -0.182 2.269  H11 YDW 42 
YDW H12 H12 H 0 1 N N N N N N 24.355 -20.486 -24.823 4.633  0.091  -1.613 H12 YDW 43 
YDW H13 H13 H 0 1 N N N N N N 21.638 -16.861 -25.420 7.779  3.610  0.267  H13 YDW 44 
YDW H14 H14 H 0 1 N N N N N N 22.906 -16.076 -26.421 9.020  2.925  1.343  H14 YDW 45 
YDW H15 H15 H 0 1 N N N N N N 22.061 -17.541 -27.028 8.960  2.441  -0.369 H15 YDW 46 
YDW H16 H16 H 0 1 N N N N N N 33.332 -24.361 -15.846 -7.286 1.844  0.476  H16 YDW 47 
YDW H17 H17 H 0 1 N N N N N N 23.378 -18.219 -24.565 7.512  1.200  1.714  H17 YDW 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 
YDW OAX CAW DOUB N N 1  
YDW CAW CAU SING N N 2  
YDW CAW NAY SING N N 3  
YDW CAZ NAY SING N N 4  
YDW CAT CAU DOUB Y N 5  
YDW CAT CAS SING Y N 6  
YDW CAU CAV SING Y N 7  
YDW CAS CAR DOUB Y N 8  
YDW CAV CAQ DOUB Y N 9  
YDW CAR CAQ SING Y N 10 
YDW CAQ CAP SING N N 11 
YDW CAP NAN SING N N 12 
YDW CAM NAN SING N N 13 
YDW CAM CAL DOUB N N 14 
YDW NAN CAO SING N N 15 
YDW CAL CAH SING N N 16 
YDW CAO OBE DOUB N N 17 
YDW CAO CAI SING N N 18 
YDW CAH CAI DOUB Y N 19 
YDW CAH CAG SING Y N 20 
YDW CAI CAJ SING Y N 21 
YDW CAG CAF DOUB Y N 22 
YDW FBD CBA SING N N 23 
YDW CAJ CAK DOUB Y N 24 
YDW CAF CAK SING Y N 25 
YDW CAF CAD SING N N 26 
YDW FBB CBA SING N N 27 
YDW CBA FBC SING N N 28 
YDW CBA CAE SING N N 29 
YDW CAD CAE DOUB Y N 30 
YDW CAD CAC SING Y N 31 
YDW CAE NAA SING Y N 32 
YDW CAC NAB DOUB Y N 33 
YDW NAA NAB SING Y N 34 
YDW CAC H1  SING N N 35 
YDW CAG H2  SING N N 36 
YDW CAJ H3  SING N N 37 
YDW CAK H4  SING N N 38 
YDW CAL H5  SING N N 39 
YDW CAM H6  SING N N 40 
YDW CAP H7  SING N N 41 
YDW CAP H8  SING N N 42 
YDW CAR H9  SING N N 43 
YDW CAS H10 SING N N 44 
YDW CAT H11 SING N N 45 
YDW CAV H12 SING N N 46 
YDW CAZ H13 SING N N 47 
YDW CAZ H14 SING N N 48 
YDW CAZ H15 SING N N 49 
YDW NAA H16 SING N N 50 
YDW NAY H17 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 
YDW InChI            InChI                1.06  "InChI=1S/C22H17F3N4O2/c1-26-20(30)16-4-2-3-13(9-16)12-29-8-7-15-10-14(5-6-17(15)21(29)31)18-11-27-28-19(18)22(23,24)25/h2-11H,12H2,1H3,(H,26,30)(H,27,28)" 
YDW InChIKey         InChI                1.06  HMRNELLDCQBBTQ-UHFFFAOYSA-N                                                                                                                                 
YDW SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1"                                                                                                   
YDW SMILES           CACTVS               3.385 "CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1"                                                                                                   
YDW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cccc(c1)CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F"                                                                                                   
YDW SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cccc(c1)CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           YDW 
_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}-methyl-3-[[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 
YDW "Create component" 2023-11-30 PDBJ 
YDW "Initial release"  2024-12-04 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      YDW 
_pdbx_chem_comp_synonyms.name         GNS-2591 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
