data_A1BV4
# 
_chem_comp.id                                    A1BV4 
_chem_comp.name                                  "N-(4-amino-1H-pyrazolo[4,3-c]pyridin-7-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-03 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        435.502 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BV4 
_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        9N3O 
_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 
A1BV4 C4  C1  C 0 1 N N N N N N 23.660 -49.482 -8.541  2.990  3.059  -0.342 C4  A1BV4 1  
A1BV4 C5  C2  C 0 1 N N R N N N 22.213 -49.272 -9.017  2.487  1.948  0.585  C5  A1BV4 2  
A1BV4 C7  C3  C 0 1 N N N N N N 22.709 -50.774 -11.005 0.268  3.145  0.778  C7  A1BV4 3  
A1BV4 C8  C4  C 0 1 N N N N N N 21.465 -48.701 -11.297 0.375  0.760  0.237  C8  A1BV4 4  
A1BV4 C10 C5  C 0 1 N N N N N N 20.833 -47.445 -10.792 -1.104 0.766  0.030  C10 A1BV4 5  
A1BV4 N12 N1  N 0 1 N N N N N N 21.334 -46.258 -11.213 -1.770 -0.398 -0.105 N12 A1BV4 6  
A1BV4 C13 C6  C 0 1 Y N N N N N 20.874 -44.983 -10.842 -3.166 -0.398 -0.204 C13 A1BV4 7  
A1BV4 C22 C7  C 0 1 Y N N N N N 21.799 -43.849 -10.895 -3.910 -1.510 0.217  C22 A1BV4 8  
A1BV4 C24 C8  C 0 1 Y N N N N N 20.037 -50.503 -8.792  2.774  0.162  -1.145 C24 A1BV4 9  
A1BV4 C26 C9  C 0 1 Y N N N N N 19.433 -51.640 -6.768  4.074  -1.805 -0.707 C26 A1BV4 10 
A1BV4 C28 C10 C 0 1 Y N N N N N 19.784 -52.397 -4.445  5.478  -3.292 0.678  C28 A1BV4 11 
A1BV4 C1  C11 C 0 1 N N N N N N 24.997 -49.749 -11.215 0.120  5.572  0.193  C1  A1BV4 12 
A1BV4 C14 C12 C 0 1 Y N N N N N 19.596 -44.736 -10.438 -3.833 0.698  -0.713 C14 A1BV4 13 
A1BV4 C16 C13 C 0 1 Y N N N N N 19.886 -42.446 -10.088 -5.906 -0.304 -0.440 C16 A1BV4 14 
A1BV4 C18 C14 C 0 1 Y N N N N N 21.280 -42.527 -10.500 -5.312 -1.461 0.096  C18 A1BV4 15 
A1BV4 C19 C15 C 0 1 Y N N N N N 22.322 -41.639 -10.631 -5.807 -2.693 0.581  C19 A1BV4 16 
A1BV4 C2  C16 C 0 1 N N S N N N 24.173 -50.875 -10.579 0.796  4.243  -0.151 C2  A1BV4 17 
A1BV4 C23 C17 C 0 1 Y N N N N N 21.241 -50.115 -8.220  3.047  0.623  0.135  C23 A1BV4 18 
A1BV4 C25 C18 C 0 1 Y N N N N N 19.139 -51.264 -8.077  3.281  -1.047 -1.566 C25 A1BV4 19 
A1BV4 C3  C19 C 0 1 N N N N N N 24.249 -50.800 -9.053  2.310  4.378  0.033  C3  A1BV4 20 
A1BV4 C30 C20 C 0 1 Y N N N N N 20.642 -51.248 -6.179  4.349  -1.348 0.587  C30 A1BV4 21 
A1BV4 C31 C21 C 0 1 Y N N N N N 21.541 -50.470 -6.938  3.816  -0.107 0.989  C31 A1BV4 22 
A1BV4 N15 N2  N 0 1 Y N N N N N 19.155 -43.537 -10.085 -5.154 0.715  -0.814 N15 A1BV4 23 
A1BV4 N17 N3  N 0 1 N N N N N N 19.334 -41.235 -9.705  -7.285 -0.234 -0.576 N17 A1BV4 24 
A1BV4 N20 N4  N 0 1 Y N N N N N 23.389 -42.325 -11.064 -4.801 -3.423 0.967  N20 A1BV4 25 
A1BV4 N21 N5  N 0 1 Y N N N N N 23.058 -43.676 -11.220 -3.604 -2.726 0.758  N21 A1BV4 26 
A1BV4 N29 N6  N 0 1 Y N N N N N 20.751 -51.702 -4.915  5.118  -2.217 1.271  N29 A1BV4 27 
A1BV4 N6  N7  N 0 1 N N N N N N 22.105 -49.551 -10.462 1.020  1.909  0.522  N6  A1BV4 28 
A1BV4 O11 O1  O 0 1 N N N N N N 19.889 -47.525 -10.028 -1.706 1.819  -0.015 O11 A1BV4 29 
A1BV4 O9  O2  O 0 1 N N N N N N 21.397 -48.966 -12.480 0.996  -0.278 0.147  O9  A1BV4 30 
A1BV4 S27 S1  S 0 1 Y N N N N N 18.532 -52.588 -5.588  4.865  -3.364 -0.913 S27 A1BV4 31 
A1BV4 H7  H1  H 0 1 N N N N N N 23.674 -49.491 -7.441  4.070  3.163  -0.233 H7  A1BV4 32 
A1BV4 H8  H2  H 0 1 N N N N N N 24.279 -48.650 -8.909  2.751  2.807  -1.375 H8  A1BV4 33 
A1BV4 H9  H3  H 0 1 N N N N N N 21.959 -48.215 -8.849  2.804  2.153  1.607  H9  A1BV4 34 
A1BV4 H11 H4  H 0 1 N N N N N N 22.651 -50.751 -12.103 0.405  3.448  1.816  H11 A1BV4 35 
A1BV4 H10 H5  H 0 1 N N N N N N 22.160 -51.649 -10.627 -0.791 2.979  0.581  H10 A1BV4 36 
A1BV4 H12 H6  H 0 1 N N N N N N 22.105 -46.293 -11.849 -1.281 -1.236 -0.134 H12 A1BV4 37 
A1BV4 H18 H7  H 0 1 N N N N N N 19.803 -50.206 -9.804  2.159  0.750  -1.810 H18 A1BV4 38 
A1BV4 H20 H8  H 0 1 N N N N N N 19.763 -52.811 -3.448  6.093  -4.057 1.128  H20 A1BV4 39 
A1BV4 H3  H9  H 0 1 N N N N N N 24.930 -49.819 -12.311 0.498  6.353  -0.466 H3  A1BV4 40 
A1BV4 H1  H10 H 0 1 N N N N N N 24.604 -48.776 -10.885 -0.958 5.476  0.061  H1  A1BV4 41 
A1BV4 H2  H11 H 0 1 N N N N N N 26.048 -49.844 -10.905 0.338  5.833  1.228  H2  A1BV4 42 
A1BV4 H13 H12 H 0 1 N N N N N N 18.904 -45.564 -10.404 -3.267 1.559  -1.035 H13 A1BV4 43 
A1BV4 H16 H13 H 0 1 N N N N N N 22.287 -40.580 -10.423 -6.848 -2.980 0.623  H16 A1BV4 44 
A1BV4 H4  H14 H 0 1 N N N N N N 24.576 -51.843 -10.910 0.578  3.981  -1.186 H4  A1BV4 45 
A1BV4 H19 H15 H 0 1 N N N N N N 18.208 -51.569 -8.531  3.063  -1.408 -2.560 H19 A1BV4 46 
A1BV4 H6  H16 H 0 1 N N N N N N 23.683 -51.639 -8.622  2.529  4.616  1.074  H6  A1BV4 47 
A1BV4 H5  H17 H 0 1 N N N N N N 25.301 -50.870 -8.741  2.684  5.175  -0.609 H5  A1BV4 48 
A1BV4 H21 H18 H 0 1 N N N N N N 22.476 -50.153 -6.500  4.020  0.268  1.982  H21 A1BV4 49 
A1BV4 H15 H19 H 0 1 N N N N N N 18.374 -41.369 -9.458  -7.838 -0.982 -0.302 H15 A1BV4 50 
A1BV4 H14 H20 H 0 1 N N N N N N 19.834 -40.875 -8.917  -7.696 0.564  -0.946 H14 A1BV4 51 
A1BV4 H17 H21 H 0 1 N N N N N N 23.681 -44.394 -11.530 -2.713 -3.049 0.962  H17 A1BV4 52 
# 
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 
A1BV4 C1  C2  SING N N 1  
A1BV4 C2  C3  SING N N 2  
A1BV4 C2  C7  SING N N 3  
A1BV4 C3  C4  SING N N 4  
A1BV4 C4  C5  SING N N 5  
A1BV4 C5  N6  SING N N 6  
A1BV4 C5  C23 SING N N 7  
A1BV4 N6  C7  SING N N 8  
A1BV4 N6  C8  SING N N 9  
A1BV4 C8  O9  DOUB N N 10 
A1BV4 C8  C10 SING N N 11 
A1BV4 C10 O11 DOUB N N 12 
A1BV4 C10 N12 SING N N 13 
A1BV4 N12 C13 SING N N 14 
A1BV4 C13 C14 DOUB Y N 15 
A1BV4 C13 C22 SING Y N 16 
A1BV4 C14 N15 SING Y N 17 
A1BV4 N15 C16 DOUB Y N 18 
A1BV4 C16 N17 SING N N 19 
A1BV4 C16 C18 SING Y N 20 
A1BV4 C18 C19 SING Y N 21 
A1BV4 C18 C22 DOUB Y N 22 
A1BV4 C19 N20 DOUB Y N 23 
A1BV4 N20 N21 SING Y N 24 
A1BV4 N21 C22 SING Y N 25 
A1BV4 C23 C24 DOUB Y N 26 
A1BV4 C23 C31 SING Y N 27 
A1BV4 C24 C25 SING Y N 28 
A1BV4 C25 C26 DOUB Y N 29 
A1BV4 C26 S27 SING Y N 30 
A1BV4 C26 C30 SING Y N 31 
A1BV4 S27 C28 SING Y N 32 
A1BV4 C28 N29 DOUB Y N 33 
A1BV4 N29 C30 SING Y N 34 
A1BV4 C30 C31 DOUB Y N 35 
A1BV4 C4  H7  SING N N 36 
A1BV4 C4  H8  SING N N 37 
A1BV4 C5  H9  SING N N 38 
A1BV4 C7  H11 SING N N 39 
A1BV4 C7  H10 SING N N 40 
A1BV4 N12 H12 SING N N 41 
A1BV4 C24 H18 SING N N 42 
A1BV4 C28 H20 SING N N 43 
A1BV4 C1  H3  SING N N 44 
A1BV4 C1  H1  SING N N 45 
A1BV4 C1  H2  SING N N 46 
A1BV4 C14 H13 SING N N 47 
A1BV4 C19 H16 SING N N 48 
A1BV4 C2  H4  SING N N 49 
A1BV4 C25 H19 SING N N 50 
A1BV4 C3  H6  SING N N 51 
A1BV4 C3  H5  SING N N 52 
A1BV4 C31 H21 SING N N 53 
A1BV4 N17 H15 SING N N 54 
A1BV4 N17 H14 SING N N 55 
A1BV4 N21 H17 SING N N 56 
# 
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 
A1BV4 SMILES           ACDLabs              14.52   "Nc1ncc(NC(=O)C(=O)N2CC(C)CCC2c2cc3ncsc3cc2)c2[NH]ncc21"                                                                                                                                            
A1BV4 InChI            InChI                1.06    "InChI=1S/C21H21N7O2S/c1-11-2-4-16(12-3-5-17-14(6-12)24-10-31-17)28(9-11)21(30)20(29)26-15-8-23-19(22)13-7-25-27-18(13)15/h3,5-8,10-11,16H,2,4,9H2,1H3,(H2,22,23)(H,25,27)(H,26,29)/t11-,16+/m0/s1" 
A1BV4 InChIKey         InChI                1.06    JVFAOCFMASFRKM-MEDUHNTESA-N                                                                                                                                                                         
A1BV4 SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)c4ccc5scnc5c4"                                                                                                                                 
A1BV4 SMILES           CACTVS               3.385   "C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)c4ccc5scnc5c4"                                                                                                                                    
A1BV4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N)c4ccc5c(c4)ncs5"                                                                                                                               
A1BV4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCC(N(C1)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N)c4ccc5c(c4)ncs5"                                                                                                                                        
# 
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 
A1BV4 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(4-amino-1H-pyrazolo[4,3-c]pyridin-7-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide"                           
A1BV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(4-azanyl-1~{H}-pyrazolo[4,3-c]pyridin-7-yl)-2-[(2~{R},5~{S})-2-(1,3-benzothiazol-5-yl)-5-methyl-piperidin-1-yl]-2-oxidanylidene-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BV4 "Create component" 2025-02-03 RCSB 
A1BV4 "Modify name"      2025-02-25 RCSB 
A1BV4 "Initial release"  2025-03-12 RCSB 
# 
