data_A1BW4
# 
_chem_comp.id                                    A1BW4 
_chem_comp.name                                  "(1R,3S,5'P)-4'-chloro-3-methyl-5'-[(3M)-3-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H25 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-17 
_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                        448.945 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BW4 
_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        9NBS 
_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 
A1BW4 C4   C1  C  0 1 N N N N N N -9.687  4.026 -13.534 -3.658 -0.038 1.729  C4   A1BW4 1  
A1BW4 C5   C2  C  0 1 N N R N N N -10.787 3.674 -14.620 -3.544 -0.633 0.316  C5   A1BW4 2  
A1BW4 C6   C3  C  0 1 N N N N N N -11.633 4.740 -14.629 -4.206 0.416  -0.590 C6   A1BW4 3  
A1BW4 C7   C4  C  0 1 N N N N N N -10.488 2.292 -14.072 -4.242 -1.986 0.217  C7   A1BW4 4  
A1BW4 C10  C5  C  0 1 Y N N N N N -11.044 3.366 -16.128 -2.117 -0.886 -0.069 C10  A1BW4 5  
A1BW4 C13  C6  C  0 1 Y N N N N N -11.571 2.104 -18.573 0.271  -1.960 -0.835 C13  A1BW4 6  
A1BW4 C15  C7  C  0 1 Y N N N N N -11.048 4.103 -19.843 1.412  0.257  -0.682 C15  A1BW4 7  
A1BW4 C17  C8  C  0 1 Y N N N N N -11.489 5.978 -21.324 2.475  2.247  -1.518 C17  A1BW4 8  
A1BW4 C20  C9  C  0 1 Y N N N N N -10.409 3.456 -20.904 2.602  -0.125 -0.071 C20  A1BW4 9  
A1BW4 C21  C10 C  0 1 N N N N N N -9.627  3.356 -23.190 5.001  0.282  0.459  C21  A1BW4 10 
A1BW4 C22  C11 C  0 1 N N N N N N -10.046 2.050 -23.427 5.095  0.208  1.839  C22  A1BW4 11 
A1BW4 C24  C12 C  0 1 N N N N N N -8.387  1.881 -25.147 7.375  -0.465 1.632  C24  A1BW4 12 
A1BW4 C26  C13 C  0 1 N N N N N N -8.577  3.892 -23.959 6.137  -0.037 -0.324 C26  A1BW4 13 
A1BW4 C28  C14 C  0 1 N N N N N N -6.912  3.690 -25.705 8.459  -0.722 -0.538 C28  A1BW4 14 
A1BW4 C1   C15 C  0 1 N N N N N N -11.521 7.221 -13.745 -5.528 2.466  0.039  C1   A1BW4 15 
A1BW4 C11  C16 C  0 1 Y N N N N N -10.850 4.091 -17.361 -1.022 -0.050 -0.168 C11  A1BW4 16 
A1BW4 C12  C17 C  0 1 Y N N N N N -11.157 3.451 -18.591 0.206  -0.598 -0.560 C12  A1BW4 17 
A1BW4 C16  C18 C  0 1 Y N N N N N -11.609 5.372 -20.068 1.353  1.449  -1.403 C16  A1BW4 18 
A1BW4 C18  C19 C  0 1 Y N N N N N -10.833 5.329 -22.378 3.661  1.870  -0.918 C18  A1BW4 19 
A1BW4 C19  C20 C  0 1 Y N N N N N -10.287 4.063 -22.165 3.730  0.683  -0.189 C19  A1BW4 20 
A1BW4 C2   C21 C  0 1 N N S N N N -11.206 5.758 -13.343 -5.379 0.958  0.256  C2   A1BW4 21 
A1BW4 C23  C22 C  0 1 N N N N N N -9.419  1.304 -24.421 6.311  -0.174 2.418  C23  A1BW4 22 
A1BW4 C3   C23 C  0 1 N N N N N N -9.908  5.590 -13.177 -5.031 0.670  1.728  C3   A1BW4 23 
A1BW4 C30  C24 C  0 1 N N N N N N -11.876 5.439 -11.977 -6.656 0.254  -0.121 C30  A1BW4 24 
A1BW4 C9   C25 C  0 1 Y N N N N N -11.426 2.025 -16.225 -1.983 -2.241 -0.361 C9   A1BW4 25 
A1BW4 N14  N1  N  0 1 Y N N N N N -11.694 1.444 -17.419 -0.796 -2.722 -0.730 N14  A1BW4 26 
A1BW4 N25  N2  N  0 1 N N N N N N -8.006  3.131 -24.903 7.286  -0.400 0.279  N25  A1BW4 27 
A1BW4 N32  N3  N  0 1 N N N N N N -11.756 6.430 -10.916 -7.810 0.574  0.498  N32  A1BW4 28 
A1BW4 N8   N4  N  0 1 N N N N N N -11.477 1.482 -14.831 -3.190 -2.917 -0.208 N8   A1BW4 29 
A1BW4 O27  O1  O  0 1 N N N N N N -8.178  5.007 -23.788 6.076  0.016  -1.541 O27  A1BW4 30 
A1BW4 O31  O2  O  0 1 N N N N N N -12.458 4.419 -11.786 -6.647 -0.601 -0.981 O31  A1BW4 31 
A1BW4 CL29 CL1 CL 0 0 N N N N N N -10.300 5.795 -17.324 -1.165 1.644  0.187  CL29 A1BW4 32 
A1BW4 H42  H1  H  0 1 N N N N N N -9.822  3.405 -12.636 -3.636 -0.829 2.479  H42  A1BW4 33 
A1BW4 H41  H2  H  0 1 N N N N N N -8.679  3.865 -13.943 -2.858 0.680  1.909  H41  A1BW4 34 
A1BW4 H62  H3  H  0 1 N N N N N N -11.540 5.282 -15.581 -3.503 1.215  -0.826 H62  A1BW4 35 
A1BW4 H61  H4  H  0 1 N N N N N N -12.670 4.395 -14.503 -4.577 -0.049 -1.504 H61  A1BW4 36 
A1BW4 H72  H5  H  0 1 N N N N N N -10.665 2.238 -12.988 -4.641 -2.280 1.188  H72  A1BW4 37 
A1BW4 H71  H6  H  0 1 N N N N N N -9.455  1.983 -14.291 -5.041 -1.948 -0.525 H71  A1BW4 38 
A1BW4 H131 H7  H  0 0 N N N N N N -11.791 1.600 -19.503 1.211  -2.398 -1.138 H131 A1BW4 39 
A1BW4 H171 H8  H  0 0 N N N N N N -11.908 6.960 -21.483 2.425  3.168  -2.078 H171 A1BW4 40 
A1BW4 H201 H9  H  0 0 N N N N N N -10.000 2.468 -20.751 2.650  -1.045 0.493  H201 A1BW4 41 
A1BW4 H221 H10 H  0 0 N N N N N N -10.849 1.620 -22.846 4.243  0.442  2.460  H221 A1BW4 42 
A1BW4 H241 H11 H  0 0 N N N N N N -7.889  1.310 -25.917 8.310  -0.754 2.089  H241 A1BW4 43 
A1BW4 H281 H12 H  0 0 N N N N N N -6.715  4.724 -25.387 9.292  -0.987 0.112  H281 A1BW4 44 
A1BW4 H282 H13 H  0 0 N N N N N N -6.006  3.083 -25.562 8.226  -1.562 -1.192 H282 A1BW4 45 
A1BW4 H283 H14 H  0 0 N N N N N N -7.195  3.681 -26.768 8.730  0.144  -1.142 H283 A1BW4 46 
A1BW4 H12  H15 H  0 1 N N N N N N -11.249 7.895 -12.920 -5.725 2.663  -1.015 H12  A1BW4 47 
A1BW4 H13  H16 H  0 1 N N N N N N -10.942 7.487 -14.642 -6.357 2.839  0.640  H13  A1BW4 48 
A1BW4 H11  H17 H  0 1 N N N N N N -12.595 7.319 -13.959 -4.608 2.968  0.337  H11  A1BW4 49 
A1BW4 H161 H18 H  0 0 N N N N N N -12.133 5.880 -19.272 0.429  1.749  -1.875 H161 A1BW4 50 
A1BW4 H181 H19 H  0 0 N N N N N N -10.751 5.803 -23.345 4.535  2.498  -1.010 H181 A1BW4 51 
A1BW4 H231 H20 H  0 0 N N N N N N -9.731  0.290 -24.624 6.402  -0.232 3.492  H231 A1BW4 52 
A1BW4 H31  H21 H  0 1 N N N N N N -9.613  5.803 -12.139 -5.787 0.019  2.169  H31  A1BW4 53 
A1BW4 H32  H22 H  0 1 N N N N N N -9.336  6.235 -13.861 -4.970 1.604  2.287  H32  A1BW4 54 
A1BW4 H321 H23 H  0 0 N N N N N N -12.164 6.255 -10.020 -7.818 1.258  1.186  H321 A1BW4 55 
A1BW4 H322 H24 H  0 0 N N N N N N -11.265 7.285 -11.084 -8.633 0.121  0.255  H322 A1BW4 56 
A1BW4 H81  H25 H  0 1 N N N N N N -12.393 1.591 -14.444 -3.317 -3.867 -0.360 H81  A1BW4 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 
A1BW4 C28 N25  SING N N 1  
A1BW4 C24 N25  SING N N 2  
A1BW4 C24 C23  DOUB N N 3  
A1BW4 N25 C26  SING N N 4  
A1BW4 C23 C22  SING N N 5  
A1BW4 C26 O27  DOUB N N 6  
A1BW4 C26 C21  SING N N 7  
A1BW4 C22 C21  DOUB N N 8  
A1BW4 C21 C19  SING N N 9  
A1BW4 C18 C19  DOUB Y N 10 
A1BW4 C18 C17  SING Y N 11 
A1BW4 C19 C20  SING Y N 12 
A1BW4 C17 C16  DOUB Y N 13 
A1BW4 C20 C15  DOUB Y N 14 
A1BW4 C16 C15  SING Y N 15 
A1BW4 C15 C12  SING N N 16 
A1BW4 C12 C13  DOUB Y N 17 
A1BW4 C12 C11  SING Y N 18 
A1BW4 C13 N14  SING Y N 19 
A1BW4 N14 C9   DOUB Y N 20 
A1BW4 C11 CL29 SING N N 21 
A1BW4 C11 C10  DOUB Y N 22 
A1BW4 C9  C10  SING Y N 23 
A1BW4 C9  N8   SING N N 24 
A1BW4 C10 C5   SING N N 25 
A1BW4 N8  C7   SING N N 26 
A1BW4 C6  C5   SING N N 27 
A1BW4 C6  C2   SING N N 28 
A1BW4 C5  C7   SING N N 29 
A1BW4 C5  C4   SING N N 30 
A1BW4 C1  C2   SING N N 31 
A1BW4 C4  C3   SING N N 32 
A1BW4 C2  C3   SING N N 33 
A1BW4 C2  C30  SING N N 34 
A1BW4 C30 O31  DOUB N N 35 
A1BW4 C30 N32  SING N N 36 
A1BW4 C4  H42  SING N N 37 
A1BW4 C4  H41  SING N N 38 
A1BW4 C6  H62  SING N N 39 
A1BW4 C6  H61  SING N N 40 
A1BW4 C7  H72  SING N N 41 
A1BW4 C7  H71  SING N N 42 
A1BW4 C13 H131 SING N N 43 
A1BW4 C17 H171 SING N N 44 
A1BW4 C20 H201 SING N N 45 
A1BW4 C22 H221 SING N N 46 
A1BW4 C24 H241 SING N N 47 
A1BW4 C28 H281 SING N N 48 
A1BW4 C28 H282 SING N N 49 
A1BW4 C28 H283 SING N N 50 
A1BW4 C1  H12  SING N N 51 
A1BW4 C1  H13  SING N N 52 
A1BW4 C1  H11  SING N N 53 
A1BW4 C16 H161 SING N N 54 
A1BW4 C18 H181 SING N N 55 
A1BW4 C23 H231 SING N N 56 
A1BW4 C3  H31  SING N N 57 
A1BW4 C3  H32  SING N N 58 
A1BW4 N32 H321 SING N N 59 
A1BW4 N32 H322 SING N N 60 
A1BW4 N8  H81  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 
A1BW4 SMILES           ACDLabs              14.52   "O=C1C(=CC=CN1C)c1cccc(c1)c1cnc2NCC3(CCC(C)(C3)C(N)=O)c2c1Cl"                                                                                                                                   
A1BW4 InChI            InChI                1.06    "InChI=1S/C25H25ClN4O2/c1-24(23(27)32)8-9-25(13-24)14-29-21-19(25)20(26)18(12-28-21)16-6-3-5-15(11-16)17-7-4-10-30(2)22(17)31/h3-7,10-12H,8-9,13-14H2,1-2H3,(H2,27,32)(H,28,29)/t24-,25-/m0/s1" 
A1BW4 InChIKey         InChI                1.06    RBWRXPHCLWKTNY-DQEYMECFSA-N                                                                                                                                                                     
A1BW4 SMILES_CANONICAL CACTVS               3.385   "CN1C=CC=C(C1=O)c2cccc(c2)c3cnc4NC[C@@]5(CC[C@@](C)(C5)C(N)=O)c4c3Cl"                                                                                                                           
A1BW4 SMILES           CACTVS               3.385   "CN1C=CC=C(C1=O)c2cccc(c2)c3cnc4NC[C]5(CC[C](C)(C5)C(N)=O)c4c3Cl"                                                                                                                               
A1BW4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@]1(CC[C@]2(C1)CNc3c2c(c(cn3)c4cccc(c4)C5=CC=CN(C5=O)C)Cl)C(=O)N"                                                                                                                          
A1BW4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CCC2(C1)CNc3c2c(c(cn3)c4cccc(c4)C5=CC=CN(C5=O)C)Cl)C(=O)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 
A1BW4 "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,3S,5'P)-4'-chloro-3-methyl-5'-[(3M)-3-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide" 
A1BW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1'~{S},3~{R})-4-chloranyl-1'-methyl-5-[3-(1-methyl-2-oxidanylidene-pyridin-3-yl)phenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-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 
A1BW4 "Create component" 2025-02-17 RCSB 
A1BW4 "Initial release"  2025-06-25 RCSB 
# 
