data_A1BV5
# 
_chem_comp.id                                    A1BV5 
_chem_comp.name                                  "N-(6-amino-5-cyclopropylpyridin-3-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                               "C23 H25 N5 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                        435.542 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BV5 
_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        9N3N 
_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 
A1BV5 N1  N1  N 0 1 N N N N N N 21.858 -49.010 -10.558 0.784  -1.733 -0.155 N1  A1BV5 1  
A1BV5 N3  N2  N 0 1 Y N N N N N 18.795 -43.200 -9.774  -4.528 2.894  1.107  N3  A1BV5 2  
A1BV5 C4  C1  C 0 1 N N N N N N 23.439 -48.748 -8.684  2.626  -3.196 0.495  C4  A1BV5 3  
A1BV5 C5  C2  C 0 1 N N R N N N 21.971 -48.653 -9.131  2.194  -2.048 -0.423 C5  A1BV5 4  
A1BV5 C6  C3  C 0 1 N N N N N N 22.527 -50.218 -11.064 -0.206 -2.816 -0.216 C6  A1BV5 5  
A1BV5 C7  C4  C 0 1 N N N N N N 21.150 -48.237 -11.409 0.408  -0.474 0.147  C7  A1BV5 6  
A1BV5 C8  C5  C 0 1 N N N N N N 20.452 -47.009 -10.921 -1.042 -0.137 0.264  C8  A1BV5 7  
A1BV5 C10 C6  C 0 1 Y N N N N N 19.255 -44.382 -10.130 -3.248 2.574  1.121  C10 A1BV5 8  
A1BV5 C13 C7  C 0 1 Y N N N N N 21.249 -43.379 -10.967 -3.688 0.712  -0.327 C13 A1BV5 9  
A1BV5 C15 C8  C 0 1 N N N N N N 23.000 -41.036 -11.142 -6.202 -1.196 -0.736 C15 A1BV5 10 
A1BV5 C17 C9  C 0 1 Y N N N N N 21.075 -49.524 -8.278  3.044  -0.835 -0.149 C17 A1BV5 11 
A1BV5 C20 C10 C 0 1 Y N N N N N 19.404 -51.106 -6.730  4.604  1.392  0.371  C20 A1BV5 12 
A1BV5 C21 C11 C 0 1 Y N N N N N 19.910 -51.849 -4.431  5.743  2.742  -1.355 C21 A1BV5 13 
A1BV5 C22 C12 C 0 1 Y N N N N N 20.629 -50.673 -6.208  4.423  0.966  -0.950 C22 A1BV5 14 
A1BV5 C1  C13 C 0 1 N N N N N N 24.780 -49.145 -11.361 -0.693 -5.149 0.541  C1  A1BV5 15 
A1BV5 C11 C14 C 0 1 Y N N N N N 19.487 -42.094 -9.977  -5.414 2.190  0.421  C11 A1BV5 16 
A1BV5 C12 C15 C 0 1 Y N N N N N 20.736 -42.152 -10.579 -5.021 1.077  -0.317 C12 A1BV5 17 
A1BV5 C14 C16 C 0 1 N N N N N N 21.517 -40.886 -10.803 -6.035 0.281  -1.096 C14 A1BV5 18 
A1BV5 C16 C17 C 0 1 N N N N N N 22.580 -40.518 -9.766  -5.510 -0.801 -2.042 C16 A1BV5 19 
A1BV5 C18 C18 C 0 1 Y N N N N N 19.855 -49.953 -8.784  3.232  -0.411 1.159  C18 A1BV5 20 
A1BV5 C19 C19 C 0 1 Y N N N N N 19.023 -50.742 -8.020  4.007  0.697  1.421  C19 A1BV5 21 
A1BV5 C2  C20 C 0 1 N N S N N N 23.995 -50.246 -10.641 0.255  -3.958 0.695  C2  A1BV5 22 
A1BV5 C23 C21 C 0 1 Y N N N N N 21.457 -49.867 -7.014  3.624  -0.171 -1.187 C23 A1BV5 23 
A1BV5 C3  C22 C 0 1 N N N N N N 24.088 -50.065 -9.125  1.673  -4.379 0.300  C3  A1BV5 24 
A1BV5 C9  C23 C 0 1 Y N N N N N 20.492 -44.533 -10.743 -2.783 1.478  0.409  C9  A1BV5 25 
A1BV5 N2  N3  N 0 1 N N N N N N 21.012 -45.787 -11.132 -1.424 1.145  0.428  N2  A1BV5 26 
A1BV5 N4  N4  N 0 1 N N N N N N 18.962 -40.867 -9.582  -6.753 2.566  0.437  N4  A1BV5 27 
A1BV5 N5  N5  N 0 1 Y N N N N N 20.824 -51.122 -4.953  5.076  1.756  -1.823 N5  A1BV5 28 
A1BV5 O1  O1  O 0 1 N N N N N N 21.068 -48.552 -12.580 1.247  0.384  0.323  O1  A1BV5 29 
A1BV5 O2  O2  O 0 1 N N N N N N 19.395 -47.164 -10.342 -1.877 -1.017 0.212  O2  A1BV5 30 
A1BV5 S   S1  S 0 1 Y N N N N N 18.603 -52.081 -5.503  5.635  2.819  0.347  S   A1BV5 31 
A1BV5 H7  H1  H 0 1 N N N N N N 23.482 -48.681 -7.587  3.639  -3.504 0.240  H7  A1BV5 32 
A1BV5 H8  H2  H 0 1 N N N N N N 24.000 -47.910 -9.125  2.597  -2.863 1.532  H8  A1BV5 33 
A1BV5 H9  H3  H 0 1 N N N N N N 21.650 -47.608 -9.006  2.309  -2.350 -1.464 H9  A1BV5 34 
A1BV5 H11 H4  H 0 1 N N N N N N 22.468 -50.229 -12.162 -1.174 -2.446 0.123  H11 A1BV5 35 
A1BV5 H10 H5  H 0 1 N N N N N N 22.019 -51.107 -10.661 -0.292 -3.176 -1.242 H10 A1BV5 36 
A1BV5 H13 H6  H 0 1 N N N N N N 18.653 -45.258 -9.940  -2.554 3.172  1.693  H13 A1BV5 37 
A1BV5 H16 H7  H 0 1 N N N N N N 22.220 -43.443 -11.436 -3.354 -0.147 -0.890 H16 A1BV5 38 
A1BV5 H18 H8  H 0 1 N N N N N N 23.443 -42.038 -11.241 -5.577 -1.592 0.065  H18 A1BV5 39 
A1BV5 H19 H9  H 0 1 N N N N N N 23.470 -40.354 -11.866 -7.203 -1.622 -0.806 H19 A1BV5 40 
A1BV5 H24 H10 H 0 1 N N N N N N 19.959 -52.264 -3.435  6.305  3.438  -1.960 H24 A1BV5 41 
A1BV5 H3  H11 H 0 1 N N N N N N 24.703 -49.290 -12.449 -0.362 -5.962 1.187  H3  A1BV5 42 
A1BV5 H1  H12 H 0 1 N N N N N N 24.364 -48.163 -11.092 -1.702 -4.849 0.822  H1  A1BV5 43 
A1BV5 H2  H13 H 0 1 N N N N N N 25.837 -49.191 -11.059 -0.689 -5.484 -0.496 H2  A1BV5 44 
A1BV5 H17 H14 H 0 1 N N N N N N 20.986 -40.049 -11.280 -6.927 0.828  -1.403 H17 A1BV5 45 
A1BV5 H21 H15 H 0 1 N N N N N N 22.748 -39.464 -9.500  -4.430 -0.937 -2.100 H21 A1BV5 46 
A1BV5 H20 H16 H 0 1 N N N N N N 22.720 -41.147 -8.875  -6.055 -0.966 -2.971 H20 A1BV5 47 
A1BV5 H22 H17 H 0 1 N N N N N N 19.557 -49.667 -9.782  2.770  -0.950 1.973  H22 A1BV5 48 
A1BV5 H23 H18 H 0 1 N N N N N N 18.078 -51.078 -8.420  4.153  1.026  2.439  H23 A1BV5 49 
A1BV5 H4  H19 H 0 1 N N N N N N 24.425 -51.222 -10.910 0.250  -3.627 1.733  H4  A1BV5 50 
A1BV5 H25 H20 H 0 1 N N N N N N 22.403 -49.517 -6.628  3.471  -0.517 -2.198 H25 A1BV5 51 
A1BV5 H5  H21 H 0 1 N N N N N N 23.573 -50.902 -8.631  1.681  -4.693 -0.744 H5  A1BV5 52 
A1BV5 H6  H22 H 0 1 N N N N N N 25.147 -50.060 -8.828  1.994  -5.208 0.930  H6  A1BV5 53 
A1BV5 H12 H23 H 0 1 N N N N N N 21.887 -45.776 -11.615 -0.757 1.837  0.560  H12 A1BV5 54 
A1BV5 H14 H24 H 0 1 N N N N N N 18.063 -41.007 -9.167  -7.034 3.341  0.949  H14 A1BV5 55 
A1BV5 H15 H25 H 0 1 N N N N N N 19.574 -40.442 -8.916  -7.407 2.054  -0.064 H15 A1BV5 56 
# 
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 
A1BV5 C1  C2  SING N N 1  
A1BV5 C2  C3  SING N N 2  
A1BV5 C2  C6  SING N N 3  
A1BV5 C3  C4  SING N N 4  
A1BV5 C4  C5  SING N N 5  
A1BV5 C5  N1  SING N N 6  
A1BV5 C5  C17 SING N N 7  
A1BV5 N1  C6  SING N N 8  
A1BV5 N1  C7  SING N N 9  
A1BV5 C7  O1  DOUB N N 10 
A1BV5 C7  C8  SING N N 11 
A1BV5 C8  O2  DOUB N N 12 
A1BV5 C8  N2  SING N N 13 
A1BV5 N2  C9  SING N N 14 
A1BV5 C9  C10 DOUB Y N 15 
A1BV5 C9  C13 SING Y N 16 
A1BV5 C10 N3  SING Y N 17 
A1BV5 N3  C11 DOUB Y N 18 
A1BV5 C11 N4  SING N N 19 
A1BV5 C11 C12 SING Y N 20 
A1BV5 C12 C13 DOUB Y N 21 
A1BV5 C12 C14 SING N N 22 
A1BV5 C14 C15 SING N N 23 
A1BV5 C14 C16 SING N N 24 
A1BV5 C15 C16 SING N N 25 
A1BV5 C17 C18 SING Y N 26 
A1BV5 C17 C23 DOUB Y N 27 
A1BV5 C18 C19 DOUB Y N 28 
A1BV5 C19 C20 SING Y N 29 
A1BV5 C20 S   SING Y N 30 
A1BV5 C20 C22 DOUB Y N 31 
A1BV5 S   C21 SING Y N 32 
A1BV5 C21 N5  DOUB Y N 33 
A1BV5 N5  C22 SING Y N 34 
A1BV5 C22 C23 SING Y N 35 
A1BV5 C4  H7  SING N N 36 
A1BV5 C4  H8  SING N N 37 
A1BV5 C5  H9  SING N N 38 
A1BV5 C6  H11 SING N N 39 
A1BV5 C6  H10 SING N N 40 
A1BV5 C10 H13 SING N N 41 
A1BV5 C13 H16 SING N N 42 
A1BV5 C15 H18 SING N N 43 
A1BV5 C15 H19 SING N N 44 
A1BV5 C21 H24 SING N N 45 
A1BV5 C1  H3  SING N N 46 
A1BV5 C1  H1  SING N N 47 
A1BV5 C1  H2  SING N N 48 
A1BV5 C14 H17 SING N N 49 
A1BV5 C16 H21 SING N N 50 
A1BV5 C16 H20 SING N N 51 
A1BV5 C18 H22 SING N N 52 
A1BV5 C19 H23 SING N N 53 
A1BV5 C2  H4  SING N N 54 
A1BV5 C23 H25 SING N N 55 
A1BV5 C3  H5  SING N N 56 
A1BV5 C3  H6  SING N N 57 
A1BV5 N2  H12 SING N N 58 
A1BV5 N4  H14 SING N N 59 
A1BV5 N4  H15 SING N N 60 
# 
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 
A1BV5 SMILES           ACDLabs              14.52   "Nc1ncc(cc1C1CC1)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1"                                                                                                                                          
A1BV5 InChI            InChI                1.06    "InChI=1S/C23H25N5O2S/c1-13-2-6-19(15-5-7-20-18(8-15)26-12-31-20)28(11-13)23(30)22(29)27-16-9-17(14-3-4-14)21(24)25-10-16/h5,7-10,12-14,19H,2-4,6,11H2,1H3,(H2,24,25)(H,27,29)/t13-,19+/m0/s1" 
A1BV5 InChIKey         InChI                1.06    QNHCUYXLHQODAB-ORAYPTAESA-N                                                                                                                                                                    
A1BV5 SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(c2)C3CC3)c4ccc5scnc5c4"                                                                                                                             
A1BV5 SMILES           CACTVS               3.385   "C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(c2)C3CC3)c4ccc5scnc5c4"                                                                                                                                
A1BV5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cc(c(nc2)N)C3CC3)c4ccc5c(c4)ncs5"                                                                                                                           
A1BV5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCC(N(C1)C(=O)C(=O)Nc2cc(c(nc2)N)C3CC3)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 
A1BV5 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(6-amino-5-cyclopropylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide"                         
A1BV5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(6-azanyl-5-cyclopropyl-pyridin-3-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 
A1BV5 "Create component" 2025-02-03 RCSB 
A1BV5 "Modify name"      2025-02-25 RCSB 
A1BV5 "Initial release"  2025-03-12 RCSB 
# 
