data_A1BWL
# 
_chem_comp.id                                    A1BWL 
_chem_comp.name                                  "(1R,2S)-2-cyanocyclopentyl [(6P)-8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H23 F N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-12 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        462.476 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWL 
_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        9N9X 
_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_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 
A1BWL N1  N1  N 0 1 Y N N N N N -20.719 31.184 14.240 -2.256  1.200  -0.238 N1  A1BWL 1  
A1BWL C4  C1  C 0 1 Y N N N N N -22.232 33.236 15.271 0.242   0.055  -0.249 C4  A1BWL 2  
A1BWL C5  C2  C 0 1 Y N N N N N -22.783 31.989 15.066 0.078   1.461  -0.377 C5  A1BWL 3  
A1BWL C6  C3  C 0 1 Y N N N N N -21.984 30.964 14.532 -1.217  1.992  -0.365 C6  A1BWL 4  
A1BWL C7  C4  C 0 1 Y N N N N N -23.024 34.267 15.808 1.527   -0.501 -0.257 C7  A1BWL 5  
A1BWL C8  C5  C 0 1 Y N N N N N -24.395 34.030 16.139 2.629   0.326  -0.390 C8  A1BWL 6  
A1BWL C10 C6  C 0 1 Y N N N N N -24.154 31.753 15.402 1.216   2.284  -0.512 C10 A1BWL 7  
A1BWL C15 C7  C 0 1 N N R N N N -15.474 34.173 14.003 -6.863  -0.330 0.454  C15 A1BWL 8  
A1BWL C20 C8  C 0 1 Y N N N N N -25.728 36.132 15.848 4.896   0.026  0.627  C20 A1BWL 9  
A1BWL C21 C9  C 0 1 Y N N N N N -26.562 37.154 16.414 6.161   -0.548 0.577  C21 A1BWL 10 
A1BWL C22 C10 C 0 1 Y N N N N N -26.879 37.063 17.797 6.484   -1.383 -0.490 C22 A1BWL 11 
A1BWL C24 C11 C 0 1 Y N N N N N -25.626 35.078 18.084 4.388   -1.109 -1.430 C24 A1BWL 12 
A1BWL C26 C12 C 0 1 N N N N N N -13.637 32.919 15.013 -8.214  -1.205 -1.444 C26 A1BWL 13 
A1BWL C25 C13 C 0 1 N N N N N N -25.338 36.153 14.323 4.510   0.943  1.759  C25 A1BWL 14 
A1BWL C19 C14 C 0 1 Y N N N N N -25.238 35.084 16.678 3.991   -0.262 -0.399 C19 A1BWL 15 
A1BWL N23 N2  N 0 1 Y N N N N N -26.397 36.023 18.584 5.597   -1.632 -1.443 N23 A1BWL 16 
A1BWL N28 N3  N 0 1 N N N N N N -27.088 38.220 15.657 7.065   -0.271 1.605  N28 A1BWL 17 
A1BWL C29 C15 C 0 1 N N N N N N -27.602 39.327 16.324 8.452   -0.545 1.209  C29 A1BWL 18 
A1BWL C30 C16 C 0 1 N N N N N N -28.460 38.919 17.493 8.518   -1.952 0.600  C30 A1BWL 19 
A1BWL O31 O1  O 0 1 N N N N N N -27.745 38.092 18.437 7.713   -1.959 -0.583 O31 A1BWL 20 
A1BWL C3  C17 C 0 1 Y N N N N N -20.875 33.431 14.931 -0.911  -0.740 -0.115 C3  A1BWL 21 
A1BWL C2  C18 C 0 1 Y N N N N N -20.124 32.372 14.411 -2.142  -0.120 -0.115 C2  A1BWL 22 
A1BWL C9  C19 C 0 1 Y N N N N N -24.936 32.788 15.936 2.472   1.715  -0.517 C9  A1BWL 23 
A1BWL F17 F1  F 0 1 N N N N N N -26.287 32.516 16.249 3.562   2.502  -0.647 F17 A1BWL 24 
A1BWL N18 N4  N 0 1 N N N N N N -24.785 30.457 15.200 1.072   3.665  -0.639 N18 A1BWL 25 
A1BWL N11 N5  N 0 1 N N N N N N -18.712 32.441 14.018 -3.296  -0.895 0.017  N11 A1BWL 26 
A1BWL C12 C20 C 0 1 N N N N N N -17.884 33.617 14.127 -4.500  -0.299 0.122  C12 A1BWL 27 
A1BWL O14 O2  O 0 1 N N N N N N -18.244 34.597 14.817 -4.592  0.908  0.009  O14 A1BWL 28 
A1BWL O13 O3  O 0 1 N N N N N N -16.567 33.630 13.371 -5.600  -1.040 0.352  O13 A1BWL 29 
A1BWL C34 C21 C 0 1 N N N N N N -15.195 35.619 13.371 -7.174  0.011  1.926  C34 A1BWL 30 
A1BWL C33 C22 C 0 1 N N N N N N -14.015 35.357 12.317 -8.692  -0.162 2.106  C33 A1BWL 31 
A1BWL C32 C23 C 0 1 N N N N N N -13.256 34.383 12.907 -9.251  -0.603 0.737  C32 A1BWL 32 
A1BWL C16 C24 C 0 1 N N S N N N -14.330 33.421 13.745 -8.035  -1.244 0.016  C16 A1BWL 33 
A1BWL N27 N6  N 0 1 N N N N N N -13.139 32.501 15.942 -8.351  -1.175 -2.571 N27 A1BWL 34 
A1BWL H1  H1  H 0 1 N N N N N N -22.411 29.987 14.360 -1.362  3.058  -0.462 H1  A1BWL 35 
A1BWL H2  H2  H 0 1 N N N N N N -22.594 35.244 15.971 1.658   -1.569 -0.159 H2  A1BWL 36 
A1BWL H3  H3  H 0 1 N N N N N N -15.644 34.290 15.084 -6.840  0.576  -0.152 H3  A1BWL 37 
A1BWL H4  H4  H 0 1 N N N N N N -25.275 34.285 18.727 3.697   -1.340 -2.227 H4  A1BWL 38 
A1BWL H5  H5  H 0 1 N N N N N N -24.407 36.724 14.190 4.762   1.970  1.496  H5  A1BWL 39 
A1BWL H6  H6  H 0 1 N N N N N N -25.190 35.122 13.968 3.438   0.866  1.940  H6  A1BWL 40 
A1BWL H7  H7  H 0 1 N N N N N N -26.145 36.627 13.745 5.052   0.655  2.660  H7  A1BWL 41 
A1BWL H8  H8  H 0 1 N N N N N N -27.827 37.846 15.096 6.823   -0.776 2.445  H8  A1BWL 42 
A1BWL H9  H9  H 0 1 N N N N N N -26.767 39.942 16.691 8.773   0.189  0.470  H9  A1BWL 43 
A1BWL H10 H10 H 0 1 N N N N N N -28.211 39.916 15.622 9.099   -0.494 2.085  H10 A1BWL 44 
A1BWL H11 H11 H 0 1 N N N N N N -28.808 39.826 18.010 9.549   -2.195 0.346  H11 A1BWL 45 
A1BWL H12 H12 H 0 1 N N N N N N -29.327 38.357 17.116 8.132   -2.680 1.313  H12 A1BWL 46 
A1BWL H13 H13 H 0 1 N N N N N N -20.417 34.399 15.073 -0.833  -1.813 -0.015 H13 A1BWL 47 
A1BWL H14 H14 H 0 1 N N N N N N -25.739 30.500 15.496 0.187   4.062  -0.636 H14 A1BWL 48 
A1BWL H15 H15 H 0 1 N N N N N N -24.748 30.216 14.230 1.856   4.228  -0.732 H15 A1BWL 49 
A1BWL H16 H16 H 0 1 N N N N N N -18.293 31.612 13.647 -3.231  -1.863 0.033  H16 A1BWL 50 
A1BWL H17 H17 H 0 1 N N N N N N -14.876 36.331 14.147 -6.640  -0.670 2.588  H17 A1BWL 51 
A1BWL H18 H18 H 0 1 N N N N N N -16.093 36.005 12.866 -6.887  1.040  2.139  H18 A1BWL 52 
A1BWL H19 H19 H 0 1 N N N N N N -13.424 36.271 12.157 -8.895  -0.928 2.855  H19 A1BWL 53 
A1BWL H20 H20 H 0 1 N N N N N N -14.420 35.009 11.355 -9.143  0.784  2.406  H20 A1BWL 54 
A1BWL H21 H21 H 0 1 N N N N N N -12.728 33.793 12.144 -10.047 -1.336 0.868  H21 A1BWL 55 
A1BWL H22 H22 H 0 1 N N N N N N -12.524 34.831 13.595 -9.614  0.260  0.178  H22 A1BWL 56 
A1BWL H23 H23 H 0 1 N N N N N N -14.565 32.559 13.103 -7.878  -2.266 0.360  H23 A1BWL 57 
# 
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 
A1BWL C33 C32 SING N N 1  
A1BWL C33 C34 SING N N 2  
A1BWL C32 C16 SING N N 3  
A1BWL O13 C15 SING N N 4  
A1BWL O13 C12 SING N N 5  
A1BWL C34 C15 SING N N 6  
A1BWL C16 C15 SING N N 7  
A1BWL C16 C26 SING N N 8  
A1BWL N11 C12 SING N N 9  
A1BWL N11 C2  SING N N 10 
A1BWL C12 O14 DOUB N N 11 
A1BWL N1  C2  DOUB Y N 12 
A1BWL N1  C6  SING Y N 13 
A1BWL C25 C20 SING N N 14 
A1BWL C2  C3  SING Y N 15 
A1BWL C6  C5  DOUB Y N 16 
A1BWL C3  C4  DOUB Y N 17 
A1BWL C26 N27 TRIP N N 18 
A1BWL C5  C4  SING Y N 19 
A1BWL C5  C10 SING Y N 20 
A1BWL N18 C10 SING N N 21 
A1BWL C4  C7  SING Y N 22 
A1BWL C10 C9  DOUB Y N 23 
A1BWL N28 C29 SING N N 24 
A1BWL N28 C21 SING N N 25 
A1BWL C7  C8  DOUB Y N 26 
A1BWL C20 C21 DOUB Y N 27 
A1BWL C20 C19 SING Y N 28 
A1BWL C9  C8  SING Y N 29 
A1BWL C9  F17 SING N N 30 
A1BWL C8  C19 SING N N 31 
A1BWL C29 C30 SING N N 32 
A1BWL C21 C22 SING Y N 33 
A1BWL C19 C24 DOUB Y N 34 
A1BWL C30 O31 SING N N 35 
A1BWL C22 O31 SING N N 36 
A1BWL C22 N23 DOUB Y N 37 
A1BWL C24 N23 SING Y N 38 
A1BWL C6  H1  SING N N 39 
A1BWL C7  H2  SING N N 40 
A1BWL C15 H3  SING N N 41 
A1BWL C24 H4  SING N N 42 
A1BWL C25 H5  SING N N 43 
A1BWL C25 H6  SING N N 44 
A1BWL C25 H7  SING N N 45 
A1BWL N28 H8  SING N N 46 
A1BWL C29 H9  SING N N 47 
A1BWL C29 H10 SING N N 48 
A1BWL C30 H11 SING N N 49 
A1BWL C30 H12 SING N N 50 
A1BWL C3  H13 SING N N 51 
A1BWL N18 H14 SING N N 52 
A1BWL N18 H15 SING N N 53 
A1BWL N11 H16 SING N N 54 
A1BWL C34 H17 SING N N 55 
A1BWL C34 H18 SING N N 56 
A1BWL C33 H19 SING N N 57 
A1BWL C33 H20 SING N N 58 
A1BWL C32 H21 SING N N 59 
A1BWL C32 H22 SING N N 60 
A1BWL C16 H23 SING N N 61 
# 
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 
A1BWL SMILES           ACDLabs              14.52   "N#CC1CCCC1OC(=O)Nc1cc2cc(c3cnc4OCCNc4c3C)c(F)c(N)c2cn1"                                                                                                                                          
A1BWL InChI            InChI                1.06    "InChI=1S/C24H23FN6O3/c1-12-16(10-30-23-22(12)28-5-6-33-23)15-7-14-8-19(29-11-17(14)21(27)20(15)25)31-24(32)34-18-4-2-3-13(18)9-26/h7-8,10-11,13,18,28H,2-6,27H2,1H3,(H,29,31,32)/t13-,18+/m0/s1" 
A1BWL InChIKey         InChI                1.06    CSFJGHIDSVDFSM-SCLBCKFNSA-N                                                                                                                                                                       
A1BWL SMILES_CANONICAL CACTVS               3.385   "Cc1c2NCCOc2ncc1c3cc4cc(NC(=O)O[C@@H]5CCC[C@H]5C#N)ncc4c(N)c3F"                                                                                                                                   
A1BWL SMILES           CACTVS               3.385   "Cc1c2NCCOc2ncc1c3cc4cc(NC(=O)O[CH]5CCC[CH]5C#N)ncc4c(N)c3F"                                                                                                                                      
A1BWL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)NC(=O)O[C@@H]5CCC[C@H]5C#N"                                                                                                                                 
A1BWL SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)NC(=O)OC5CCCC5C#N"                                                                                                                                          
# 
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 
A1BWL "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2S)-2-cyanocyclopentyl [(6P)-8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate"                
A1BWL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{R},2~{S})-2-cyanocyclopentyl] ~{N}-[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BWL "Create component" 2025-02-12 RCSB 
A1BWL "Initial release"  2025-06-25 RCSB 
# 
