data_A1BRX
# 
_chem_comp.id                                    A1BRX 
_chem_comp.name                                  "2-[(3S)-1-(quinazolin-4-yl)piperidin-3-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        270.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRX 
_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        7HYD 
_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 
A1BRX N1  N1  N 0 1 N N N N N N 9.418  14.441 22.364 0.016  0.278  0.526  N1  A1BRX 1  
A1BRX N3  N2  N 0 1 Y N N N N N 8.314  10.504 23.255 3.723  1.439  -0.814 N3  A1BRX 2  
A1BRX C4  C1  C 0 1 N N N N N N 10.501 16.451 23.298 -1.674 0.480  2.287  C4  A1BRX 3  
A1BRX C5  C2  C 0 1 N N N N N N 10.137 15.000 23.509 -0.351 1.019  1.739  C5  A1BRX 4  
A1BRX C6  C3  C 0 1 Y N N N N N 8.892  13.154 22.614 1.266  0.649  0.080  C6  A1BRX 5  
A1BRX C7  C4  C 0 1 Y N N N N N 9.193  10.898 22.351 2.707  2.264  -0.733 C7  A1BRX 6  
A1BRX C8  C5  C 0 1 Y N N N N N 7.670  11.508 23.920 3.586  0.154  -0.452 C8  A1BRX 7  
A1BRX C10 C6  C 0 1 Y N N N N N 6.104  12.119 25.649 4.455  -2.050 -0.146 C10 A1BRX 8  
A1BRX C13 C7  C 0 1 Y N N N N N 7.892  12.872 23.639 2.325  -0.290 0.016  C13 A1BRX 9  
A1BRX O   O1  O 0 1 N N N N N N 9.768  16.997 18.114 -4.749 -1.126 0.356  O   A1BRX 10 
A1BRX C   C8  C 0 1 N N N N N N 10.680 16.189 18.253 -4.680 -0.558 -0.713 C   A1BRX 11 
A1BRX N   N3  N 0 1 N N N N N N 11.191 15.481 17.235 -5.757 -0.509 -1.521 N   A1BRX 12 
A1BRX C1  C9  C 0 1 N N N N N N 11.449 16.087 19.556 -3.389 0.094  -1.137 C1  A1BRX 13 
A1BRX C2  C10 C 0 1 N N S N N N 10.587 16.014 20.825 -2.334 -0.106 -0.047 C2  A1BRX 14 
A1BRX C14 C11 C 0 1 N N N N N N 10.273 14.566 21.182 -0.992 0.450  -0.528 C14 A1BRX 15 
A1BRX C3  C12 C 0 1 N N N N N N 11.282 16.667 22.004 -2.763 0.635  1.222  C3  A1BRX 16 
A1BRX N2  N4  N 0 1 Y N N N N N 9.511  12.137 21.960 1.511  1.895  -0.302 N2  A1BRX 17 
A1BRX C12 C13 C 0 1 Y N N N N N 7.171  13.838 24.392 2.159  -1.625 0.398  C12 A1BRX 18 
A1BRX C11 C14 C 0 1 Y N N N N N 6.301  13.453 25.371 3.215  -2.485 0.314  C11 A1BRX 19 
A1BRX C9  C15 C 0 1 Y N N N N N 6.766  11.156 24.946 4.649  -0.755 -0.525 C9  A1BRX 20 
A1BRX H7  H1  H 0 1 N N N N N N 11.117 16.788 24.144 -1.561 -0.574 2.540  H7  A1BRX 21 
A1BRX H8  H2  H 0 1 N N N N N N 9.577  17.046 23.257 -1.954 1.041  3.179  H8  A1BRX 22 
A1BRX H10 H3  H 0 1 N N N N N N 11.060 14.422 23.665 0.429  0.897  2.490  H10 A1BRX 23 
A1BRX H9  H4  H 0 1 N N N N N N 9.499  14.920 24.402 -0.461 2.077  1.499  H9  A1BRX 24 
A1BRX H11 H5  H 0 1 N N N N N N 9.733  10.105 21.856 2.852  3.292  -1.032 H11 A1BRX 25 
A1BRX H13 H6  H 0 1 N N N N N N 5.418  11.832 26.432 5.276  -2.750 -0.203 H13 A1BRX 26 
A1BRX H1  H7  H 0 1 N N N N N N 10.828 15.600 16.311 -6.588 -0.928 -1.248 H1  A1BRX 27 
A1BRX H2  H8  H 0 1 N N N N N N 11.935 14.834 17.400 -5.702 -0.054 -2.376 H2  A1BRX 28 
A1BRX H4  H9  H 0 1 N N N N N N 12.069 15.179 19.514 -3.042 -0.358 -2.066 H4  A1BRX 29 
A1BRX H3  H10 H 0 1 N N N N N N 12.098 16.971 19.637 -3.554 1.161  -1.292 H3  A1BRX 30 
A1BRX H   H11 H 0 1 N N N N N N 9.641  16.542 20.635 -2.232 -1.169 0.169  H   A1BRX 31 
A1BRX H16 H12 H 0 1 N N N N N N 11.219 14.040 21.376 -1.099 1.510  -0.757 H16 A1BRX 32 
A1BRX H17 H13 H 0 1 N N N N N N 9.762  14.097 20.328 -0.676 -0.085 -1.423 H17 A1BRX 33 
A1BRX H6  H14 H 0 1 N N N N N N 12.286 16.231 22.114 -3.698 0.213  1.592  H6  A1BRX 34 
A1BRX H5  H15 H 0 1 N N N N N N 11.370 17.747 21.815 -2.904 1.692  0.996  H5  A1BRX 35 
A1BRX H15 H16 H 0 1 N N N N N N 7.313  14.889 24.187 1.201  -1.974 0.756  H15 A1BRX 36 
A1BRX H14 H17 H 0 1 N N N N N N 5.762  14.202 25.933 3.088  -3.516 0.608  H14 A1BRX 37 
A1BRX H12 H18 H 0 1 N N N N N N 6.597  10.114 25.176 5.617  -0.432 -0.881 H12 A1BRX 38 
# 
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 
A1BRX N   C   SING N N 1  
A1BRX C   O   DOUB N N 2  
A1BRX C1  C   SING N N 3  
A1BRX C2  C1  SING N N 4  
A1BRX C2  C3  SING N N 5  
A1BRX C3  C4  SING N N 6  
A1BRX C4  C5  SING N N 7  
A1BRX C5  N1  SING N N 8  
A1BRX C6  N1  SING N N 9  
A1BRX C6  N2  DOUB Y N 10 
A1BRX N2  C7  SING Y N 11 
A1BRX C7  N3  DOUB Y N 12 
A1BRX N3  C8  SING Y N 13 
A1BRX C8  C9  DOUB Y N 14 
A1BRX C9  C10 SING Y N 15 
A1BRX C10 C11 DOUB Y N 16 
A1BRX C11 C12 SING Y N 17 
A1BRX C12 C13 DOUB Y N 18 
A1BRX C13 C6  SING Y N 19 
A1BRX C8  C13 SING Y N 20 
A1BRX N1  C14 SING N N 21 
A1BRX C14 C2  SING N N 22 
A1BRX C4  H7  SING N N 23 
A1BRX C4  H8  SING N N 24 
A1BRX C5  H10 SING N N 25 
A1BRX C5  H9  SING N N 26 
A1BRX C7  H11 SING N N 27 
A1BRX C10 H13 SING N N 28 
A1BRX N   H1  SING N N 29 
A1BRX N   H2  SING N N 30 
A1BRX C1  H4  SING N N 31 
A1BRX C1  H3  SING N N 32 
A1BRX C2  H   SING N N 33 
A1BRX C14 H16 SING N N 34 
A1BRX C14 H17 SING N N 35 
A1BRX C3  H6  SING N N 36 
A1BRX C3  H5  SING N N 37 
A1BRX C12 H15 SING N N 38 
A1BRX C11 H14 SING N N 39 
A1BRX C9  H12 SING N N 40 
# 
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 
A1BRX SMILES           ACDLabs              14.52   "NC(=O)CC1CCCN(C1)c1ncnc2ccccc12"                                                                                                 
A1BRX InChI            InChI                1.06    "InChI=1S/C15H18N4O/c16-14(20)8-11-4-3-7-19(9-11)15-12-5-1-2-6-13(12)17-10-18-15/h1-2,5-6,10-11H,3-4,7-9H2,(H2,16,20)/t11-/m0/s1" 
A1BRX InChIKey         InChI                1.06    JUSCUUOSRYPCRL-NSHDSACASA-N                                                                                                       
A1BRX SMILES_CANONICAL CACTVS               3.385   "NC(=O)C[C@@H]1CCCN(C1)c2ncnc3ccccc23"                                                                                            
A1BRX SMILES           CACTVS               3.385   "NC(=O)C[CH]1CCCN(C1)c2ncnc3ccccc23"                                                                                              
A1BRX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c(ncn2)N3CCC[C@H](C3)CC(=O)N"                                                                                         
A1BRX SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c(ncn2)N3CCCC(C3)CC(=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 
A1BRX "SYSTEMATIC NAME" ACDLabs              14.52   "2-[(3S)-1-(quinazolin-4-yl)piperidin-3-yl]acetamide"   
A1BRX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[(3~{S})-1-quinazolin-4-ylpiperidin-3-yl]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 
A1BRX "Create component" 2025-01-14 RCSB 
A1BRX "Initial release"  2025-02-26 RCSB 
# 
