data_A1BGP
# 
_chem_comp.id                                    A1BGP 
_chem_comp.name                                  "{2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl}[(3S)-3-(pyridin-3-yl)pyrrolidin-1-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        342.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGP 
_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        7HP9 
_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 
A1BGP N1  N1  N 0 1 N N N N N N -5.665  5.290 -19.775 -5.342 2.170  1.196  N1  A1BGP 1  
A1BGP N3  N2  N 0 1 N N N N N N -7.616  3.553 -12.861 1.269  -0.932 0.058  N3  A1BGP 2  
A1BGP C4  C1  C 0 1 Y N N N N N -7.416  5.298 -16.824 -2.853 -0.389 -0.026 C4  A1BGP 3  
A1BGP C5  C2  C 0 1 N N S N N N -6.406  6.152 -17.568 -3.644 0.893  -0.024 C5  A1BGP 4  
A1BGP C6  C3  C 0 1 N N N N N N -4.968  5.741 -17.198 -4.501 0.968  -1.291 C6  A1BGP 5  
A1BGP C7  C4  C 0 1 N N N N N N -3.933  6.236 -18.227 -5.346 2.244  -1.253 C7  A1BGP 6  
A1BGP C8  C5  C 0 1 N N N N N N -4.279  5.763 -19.630 -6.208 2.241  0.012  C8  A1BGP 7  
A1BGP C10 C6  C 0 1 N N N N N N -6.359  3.186 -12.191 0.915  0.495  0.070  C10 A1BGP 8  
A1BGP C13 C7  C 0 1 Y N N N N N -8.116  3.697 -9.492  4.645  0.577  0.295  C13 A1BGP 9  
A1BGP C15 C8  C 0 1 Y N N N N N -8.240  3.389 -7.125  6.908  1.124  0.799  C15 A1BGP 10 
A1BGP C17 C9  C 0 1 Y N N N N N -8.911  2.575 -9.632  4.982  0.588  -1.045 C17 A1BGP 11 
A1BGP O1  O1  O 0 1 N N N N N N -8.067  1.851 -14.207 0.802  -3.103 0.015  O1  A1BGP 12 
A1BGP C1  C10 C 0 1 N N N N N N -7.959  3.065 -14.059 0.395  -1.957 0.022  C1  A1BGP 13 
A1BGP C2  C11 C 0 1 Y N N N N N -8.154  3.946 -15.241 -1.053 -1.690 -0.008 C2  A1BGP 14 
A1BGP C3  C12 C 0 1 Y N N N N N -9.157  3.770 -16.147 -1.985 -2.669 -0.044 C3  A1BGP 15 
A1BGP S1  S1  S 0 1 Y N N N N N -8.867  4.684 -17.567 -3.537 -1.954 -0.070 S1  A1BGP 16 
A1BGP C9  C13 C 0 1 N N N N N N -6.614  6.178 -19.083 -4.556 0.930  1.205  C9  A1BGP 17 
A1BGP N2  N3  N 0 1 Y N N N N N -7.277  4.968 -15.574 -1.569 -0.458 -0.001 N2  A1BGP 18 
A1BGP C11 C14 C 0 1 N N N N N N -6.211  4.259 -11.142 2.234  1.294  0.133  C11 A1BGP 19 
A1BGP C12 C15 C 0 1 N N R N N N -7.645  4.496 -10.691 3.234  0.266  0.725  C12 A1BGP 20 
A1BGP C14 C16 C 0 1 Y N N N N N -7.792  4.105 -8.207  5.622  0.849  1.240  C14 A1BGP 21 
A1BGP C16 C17 C 0 1 Y N N N N N -9.008  2.285 -7.353  7.171  1.117  -0.557 C16 A1BGP 22 
A1BGP N4  N4  N 0 1 Y N N N N N -9.356  1.869 -8.577  6.216  0.854  -1.428 N4  A1BGP 23 
A1BGP C18 C18 C 0 1 N N N N N N -8.476  4.368 -11.982 2.737  -1.055 0.085  C18 A1BGP 24 
A1BGP H9  H1  H 0 1 N N N N N N -5.898  5.260 -20.747 -4.742 2.979  1.254  H9  A1BGP 25 
A1BGP H2  H3  H 0 1 N N N N N N -6.539  7.185 -17.213 -2.961 1.742  0.003  H2  A1BGP 26 
A1BGP H4  H4  H 0 1 N N N N N N -4.721  6.167 -16.215 -3.853 0.986  -2.168 H4  A1BGP 27 
A1BGP H3  H5  H 0 1 N N N N N N -4.917  4.643 -17.145 -5.156 0.098  -1.339 H3  A1BGP 28 
A1BGP H5  H6  H 0 1 N N N N N N -3.913  7.336 -18.214 -4.690 3.115  -1.244 H5  A1BGP 29 
A1BGP H6  H7  H 0 1 N N N N N N -2.941  5.848 -17.953 -5.989 2.281  -2.132 H6  A1BGP 30 
A1BGP H7  H8  H 0 1 N N N N N N -4.124  6.601 -20.326 -6.873 1.378  -0.004 H7  A1BGP 31 
A1BGP H8  H9  H 0 1 N N N N N N -3.602  4.937 -19.894 -6.800 3.156  0.050  H8  A1BGP 32 
A1BGP H13 H10 H 0 1 N N N N N N -6.432  2.190 -11.731 0.371  0.750  -0.840 H13 A1BGP 33 
A1BGP H12 H11 H 0 1 N N N N N N -5.515  3.203 -12.896 0.304  0.719  0.944  H12 A1BGP 34 
A1BGP H18 H12 H 0 1 N N N N N N -7.991  3.692 -6.119  7.694  1.341  1.507  H18 A1BGP 35 
A1BGP H20 H13 H 0 1 N N N N N N -9.185  2.253 -10.626 4.227  0.376  -1.787 H20 A1BGP 36 
A1BGP H1  H14 H 0 1 N N N N N N -10.019 3.139 -15.991 -1.781 -3.730 -0.055 H1  A1BGP 37 
A1BGP H10 H15 H 0 1 N N N N N N -6.470  7.206 -19.446 -3.948 0.892  2.109  H10 A1BGP 38 
A1BGP H11 H16 H 0 1 N N N N N N -7.639  5.850 -19.308 -5.229 0.073  1.183  H11 A1BGP 39 
A1BGP H15 H17 H 0 1 N N N N N N -5.586  3.911 -10.306 2.545  1.605  -0.864 H15 A1BGP 40 
A1BGP H14 H18 H 0 1 N N N N N N -5.775  5.173 -11.570 2.132  2.156  0.793  H14 A1BGP 41 
A1BGP H16 H19 H 0 1 N N N N N N -7.703  5.555 -10.397 3.158  0.227  1.811  H16 A1BGP 42 
A1BGP H17 H20 H 0 1 N N N N N N -7.187  4.987 -8.057  5.388  0.848  2.294  H17 A1BGP 43 
A1BGP H19 H21 H 0 1 N N N N N N -9.353  1.717 -6.502  8.169  1.331  -0.909 H19 A1BGP 44 
A1BGP H22 H22 H 0 1 N N N N N N -9.432  3.861 -11.786 3.035  -1.907 0.696  H22 A1BGP 45 
A1BGP H21 H23 H 0 1 N N N N N N -8.669  5.356 -12.426 3.128  -1.157 -0.927 H21 A1BGP 46 
# 
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 
A1BGP O1  C1  DOUB N N 1  
A1BGP C1  C2  SING N N 2  
A1BGP C2  C3  DOUB Y N 3  
A1BGP C3  S1  SING Y N 4  
A1BGP S1  C4  SING Y N 5  
A1BGP C4  C5  SING N N 6  
A1BGP C5  C6  SING N N 7  
A1BGP C6  C7  SING N N 8  
A1BGP C7  C8  SING N N 9  
A1BGP C8  N1  SING N N 10 
A1BGP N1  C9  SING N N 11 
A1BGP C4  N2  DOUB Y N 12 
A1BGP C1  N3  SING N N 13 
A1BGP N3  C10 SING N N 14 
A1BGP C10 C11 SING N N 15 
A1BGP C11 C12 SING N N 16 
A1BGP C12 C13 SING N N 17 
A1BGP C13 C14 DOUB Y N 18 
A1BGP C14 C15 SING Y N 19 
A1BGP C15 C16 DOUB Y N 20 
A1BGP C16 N4  SING Y N 21 
A1BGP N4  C17 DOUB Y N 22 
A1BGP C12 C18 SING N N 23 
A1BGP C2  N2  SING Y N 24 
A1BGP N3  C18 SING N N 25 
A1BGP C5  C9  SING N N 26 
A1BGP C13 C17 SING Y N 27 
A1BGP N1  H9  SING N N 28 
A1BGP C5  H2  SING N N 29 
A1BGP C6  H4  SING N N 30 
A1BGP C6  H3  SING N N 31 
A1BGP C7  H5  SING N N 32 
A1BGP C7  H6  SING N N 33 
A1BGP C8  H7  SING N N 34 
A1BGP C8  H8  SING N N 35 
A1BGP C10 H13 SING N N 36 
A1BGP C10 H12 SING N N 37 
A1BGP C15 H18 SING N N 38 
A1BGP C17 H20 SING N N 39 
A1BGP C3  H1  SING N N 40 
A1BGP C9  H10 SING N N 41 
A1BGP C9  H11 SING N N 42 
A1BGP C11 H15 SING N N 43 
A1BGP C11 H14 SING N N 44 
A1BGP C12 H16 SING N N 45 
A1BGP C14 H17 SING N N 46 
A1BGP C16 H19 SING N N 47 
A1BGP C18 H22 SING N N 48 
A1BGP C18 H21 SING N N 49 
# 
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 
A1BGP SMILES           ACDLabs              14.52   "O=C(c1csc(n1)C1CNCCC1)N1CCC(C1)c1cccnc1"                                                                                                 
A1BGP InChI            InChI                1.06    "InChI=1S/C18H22N4OS/c23-18(16-12-24-17(21-16)14-4-2-7-20-10-14)22-8-5-15(11-22)13-3-1-6-19-9-13/h1,3,6,9,12,14-15,20H,2,4-5,7-8,10-11H2" 
A1BGP InChIKey         InChI                1.06    HJDDUPBBJQPCON-UHFFFAOYSA-N                                                                                                               
A1BGP SMILES_CANONICAL CACTVS               3.385   "O=C(N1CC[C@@H](C1)c2cccnc2)c3csc(n3)[C@H]4CCCNC4"                                                                                        
A1BGP SMILES           CACTVS               3.385   "O=C(N1CC[CH](C1)c2cccnc2)c3csc(n3)[CH]4CCCNC4"                                                                                           
A1BGP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cnc1)[C@H]2CCN(C2)C(=O)c3csc(n3)[C@H]4CCCNC4"                                                                                       
A1BGP SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cnc1)C2CCN(C2)C(=O)c3csc(n3)C4CCCNC4"                                                                                               
# 
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 
A1BGP "SYSTEMATIC NAME" ACDLabs              14.52   "{2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl}[(3S)-3-(pyridin-3-yl)pyrrolidin-1-yl]methanone"      
A1BGP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[2-[(3~{S})-piperidin-3-yl]-1,3-thiazol-4-yl]-[(3~{R})-3-pyridin-3-ylpyrrolidin-1-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BGP "Create component" 2024-11-11 RCSB 
A1BGP "Initial release"  2025-02-26 RCSB 
# 
