data_WAW
# 
_chem_comp.id                                    WAW 
_chem_comp.name                                  "N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 F N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-29 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        402.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WAW 
_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        8UDI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
WAW C10  C1  C 0 1 Y N N N N N 4.544 -33.698 -13.427 3.328  0.408  0.356  C10  WAW 1  
WAW C15  C2  C 0 1 Y N N N N N 6.588 -32.476 -14.533 4.651  0.390  -1.878 C15  WAW 2  
WAW C17  C3  C 0 1 Y N N N N N 5.118 -34.717 -11.297 4.760  0.402  2.291  C17  WAW 3  
WAW C20  C4  C 0 1 Y N N N N N 2.780 -31.562 -19.664 -1.661 -2.427 0.713  C20  WAW 4  
WAW C21  C5  C 0 1 Y N N N N N 4.103 -31.386 -19.485 -2.428 -2.144 -0.397 C21  WAW 5  
WAW C22  C6  C 0 1 Y N N N N N 4.991 -31.520 -20.608 -2.766 -3.162 -1.277 C22  WAW 6  
WAW C24  C7  C 0 1 Y N N N N N 3.141 -32.007 -22.050 -1.565 -4.736 0.063  C24  WAW 7  
WAW C26  C8  C 0 1 N N N N N N 4.699 -31.062 -18.125 -2.918 -0.751 -0.691 C26  WAW 8  
WAW C28  C9  C 0 1 Y N N N N N 5.984 -29.222 -14.634 -2.656 3.622  0.067  C28  WAW 9  
WAW C02  C10 C 0 1 Y N N N N N 3.320 -29.366 -14.953 -4.507 1.696  -0.158 C02  WAW 10 
WAW C03  C11 C 0 1 Y N N N N N 4.202 -29.949 -15.884 -3.198 1.400  0.228  C03  WAW 11 
WAW C05  C12 C 0 1 N N S N N N 2.563 -31.526 -17.103 -1.478 0.026  1.079  C05  WAW 12 
WAW C06  C13 C 0 1 N N N N N N 2.962 -32.993 -16.935 -0.445 0.249  -0.028 C06  WAW 13 
WAW C08  C14 C 0 1 N N N N N N 3.504 -33.437 -14.532 1.976  0.425  -0.234 C08  WAW 14 
WAW C11  C15 C 0 1 Y N N N N N 5.888 -33.239 -13.548 4.469  0.396  -0.478 C11  WAW 15 
WAW C12  C16 C 0 1 Y N N N N N 6.805 -33.510 -12.556 5.750  0.386  0.103  C12  WAW 16 
WAW C16  C17 C 0 1 Y N N N N N 6.424 -34.260 -11.414 5.881  0.389  1.489  C16  WAW 17 
WAW C18  C18 C 0 1 Y N N N N N 4.182 -34.444 -12.302 3.491  0.411  1.736  C18  WAW 18 
WAW C19  C19 C 0 1 N N N N N N 1.793 -31.439 -18.466 -1.274 -1.356 1.700  C19  WAW 19 
WAW C23  C20 C 0 1 Y N N N N N 4.499 -31.824 -21.867 -2.336 -4.454 -1.049 C23  WAW 20 
WAW C25  C21 C 0 1 Y N N N N N 2.275 -31.887 -20.965 -1.231 -3.725 0.942  C25  WAW 21 
WAW C29  C22 C 0 1 Y N N N N N 5.119 -28.651 -13.713 -3.947 3.911  -0.324 C29  WAW 22 
WAW F01  F1  F 0 1 N N N N N N 1.955 -29.410 -15.071 -5.422 0.709  -0.264 F01  WAW 23 
WAW N04  N1  N 0 1 N N N N N N 3.759 -30.669 -17.089 -2.834 0.087  0.510  N04  WAW 24 
WAW N07  N2  N 0 1 N N N N N N 3.953 -33.201 -15.891 0.893  0.334  0.563  N07  WAW 25 
WAW N13  N3  N 0 1 Y N N N N N 7.993 -32.946 -12.914 6.650  0.375  -0.933 N13  WAW 26 
WAW N14  N4  N 0 1 Y N N N N N 7.842 -32.324 -14.123 5.928  0.378  -2.133 N14  WAW 27 
WAW N27  N5  N 0 1 Y N N N N N 5.513 -29.857 -15.697 -2.306 2.374  0.336  N27  WAW 28 
WAW N30  N6  N 0 1 Y N N N N N 3.812 -28.733 -13.897 -4.845 2.944  -0.428 N30  WAW 29 
WAW O09  O1  O 0 1 N N N N N N 2.329 -33.462 -14.327 1.839  0.521  -1.438 O09  WAW 30 
WAW H151 H1  H 0 0 N N N N N N 6.170 -32.090 -15.451 3.862  0.395  -2.615 H151 WAW 31 
WAW H171 H2  H 0 0 N N N N N N 4.823 -35.285 -10.427 4.872  0.405  3.365  H171 WAW 32 
WAW H221 H3  H 0 0 N N N N N N 6.053 -31.382 -20.469 -3.369 -2.942 -2.146 H221 WAW 33 
WAW H241 H4  H 0 0 N N N N N N 2.753 -32.242 -23.030 -1.226 -5.745 0.245  H241 WAW 34 
WAW H261 H5  H 0 0 N N N N N N 5.234 -31.956 -17.771 -2.306 -0.312 -1.480 H261 WAW 35 
WAW H262 H6  H 0 0 N N N N N N 5.414 -30.237 -18.260 -3.954 -0.796 -1.027 H262 WAW 36 
WAW H281 H7  H 0 0 N N N N N N 7.051 -29.148 -14.483 -1.928 4.415  0.150  H281 WAW 37 
WAW H051 H8  H 0 0 N N N N N N 1.881 -31.238 -16.290 -1.367 0.794  1.844  H051 WAW 38 
WAW H061 H9  H 0 0 N N N N N N 2.062 -33.574 -16.684 -0.480 -0.584 -0.731 H061 WAW 39 
WAW H062 H10 H 0 0 N N N N N N 3.377 -33.354 -17.888 -0.670 1.177  -0.553 H062 WAW 40 
WAW H161 H11 H 0 0 N N N N N N 7.146 -34.474 -10.640 6.863  0.382  1.937  H161 WAW 41 
WAW H181 H12 H 0 0 N N N N N N 3.172 -34.813 -12.207 2.624  0.425  2.379  H181 WAW 42 
WAW H191 H13 H 0 0 N N N N N N 1.272 -30.472 -18.525 -1.893 -1.446 2.593  H191 WAW 43 
WAW H192 H14 H 0 0 N N N N N N 1.058 -32.256 -18.518 -0.226 -1.479 1.975  H192 WAW 44 
WAW H231 H15 H 0 0 N N N N N N 5.175 -31.918 -22.704 -2.600 -5.242 -1.738 H231 WAW 45 
WAW H251 H16 H 0 0 N N N N N N 1.215 -32.040 -21.106 -0.628 -3.945 1.811  H251 WAW 46 
WAW H291 H17 H 0 0 N N N N N N 5.512 -28.140 -12.847 -4.227 4.931  -0.546 H291 WAW 47 
WAW H071 H18 H 0 0 N N N N N N 4.929 -33.182 -16.107 0.999  0.325  1.527  H071 WAW 48 
WAW H131 H19 H 0 0 N N N N N N 8.838 -32.981 -12.380 7.616  0.367  -0.849 H131 WAW 49 
# 
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 
WAW C24 C23  DOUB Y N 1  
WAW C24 C25  SING Y N 2  
WAW C23 C22  SING Y N 3  
WAW C25 C20  DOUB Y N 4  
WAW C22 C21  DOUB Y N 5  
WAW C20 C21  SING Y N 6  
WAW C20 C19  SING N N 7  
WAW C21 C26  SING N N 8  
WAW C19 C05  SING N N 9  
WAW C26 N04  SING N N 10 
WAW C05 N04  SING N N 11 
WAW C05 C06  SING N N 12 
WAW N04 C03  SING N N 13 
WAW C06 N07  SING N N 14 
WAW N07 C08  SING N N 15 
WAW C03 N27  DOUB Y N 16 
WAW C03 C02  SING Y N 17 
WAW N27 C28  SING Y N 18 
WAW F01 C02  SING N N 19 
WAW C02 N30  DOUB Y N 20 
WAW C28 C29  DOUB Y N 21 
WAW C15 N14  DOUB Y N 22 
WAW C15 C11  SING Y N 23 
WAW C08 O09  DOUB N N 24 
WAW C08 C10  SING N N 25 
WAW N14 N13  SING Y N 26 
WAW N30 C29  SING Y N 27 
WAW C11 C10  DOUB Y N 28 
WAW C11 C12  SING Y N 29 
WAW C10 C18  SING Y N 30 
WAW N13 C12  SING Y N 31 
WAW C12 C16  DOUB Y N 32 
WAW C18 C17  DOUB Y N 33 
WAW C16 C17  SING Y N 34 
WAW C15 H151 SING N N 35 
WAW C17 H171 SING N N 36 
WAW C22 H221 SING N N 37 
WAW C24 H241 SING N N 38 
WAW C26 H261 SING N N 39 
WAW C26 H262 SING N N 40 
WAW C28 H281 SING N N 41 
WAW C05 H051 SING N N 42 
WAW C06 H061 SING N N 43 
WAW C06 H062 SING N N 44 
WAW C16 H161 SING N N 45 
WAW C18 H181 SING N N 46 
WAW C19 H191 SING N N 47 
WAW C19 H192 SING N N 48 
WAW C23 H231 SING N N 49 
WAW C25 H251 SING N N 50 
WAW C29 H291 SING N N 51 
WAW N07 H071 SING N N 52 
WAW N13 H131 SING N N 53 
# 
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 
WAW SMILES           ACDLabs              12.01 "Fc1nccnc1N1Cc2ccccc2CC1CNC(=O)c1cccc2[NH]ncc12"                                                                                                                            
WAW InChI            InChI                1.06  "InChI=1S/C22H19FN6O/c23-20-21(25-9-8-24-20)29-13-15-5-2-1-4-14(15)10-16(29)11-26-22(30)17-6-3-7-19-18(17)12-27-28-19/h1-9,12,16H,10-11,13H2,(H,26,30)(H,27,28)/t16-/m0/s1" 
WAW InChIKey         InChI                1.06  GTHUQRDNWWDGLW-INIZCTEOSA-N                                                                                                                                                 
WAW SMILES_CANONICAL CACTVS               3.385 "Fc1nccnc1N2Cc3ccccc3C[C@H]2CNC(=O)c4cccc5[nH]ncc45"                                                                                                                        
WAW SMILES           CACTVS               3.385 "Fc1nccnc1N2Cc3ccccc3C[CH]2CNC(=O)c4cccc5[nH]ncc45"                                                                                                                         
WAW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C[C@H](N(C2)c3c(nccn3)F)CNC(=O)c4cccc5c4cn[nH]5"                                                                                                                
WAW SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC(N(C2)c3c(nccn3)F)CNC(=O)c4cccc5c4cn[nH]5"                                                                                                                    
# 
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 
WAW "SYSTEMATIC NAME" ACDLabs              12.01 "N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide"             
WAW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[[(3~{S})-2-(3-fluoranylpyrazin-2-yl)-3,4-dihydro-1~{H}-isoquinolin-3-yl]methyl]-1~{H}-indazole-4-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 
WAW "Create component" 2023-09-29 RCSB 
WAW "Initial release"  2024-10-09 RCSB 
# 
