data_A1IA0
# 
_chem_comp.id                                    A1IA0 
_chem_comp.name                                  "6-[4-(phenylmethyl)piperidin-1-yl]carbonyl-4~{H}-1,4-benzoxazin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-09 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        350.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IA0 
_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        9F8A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IA0 C8  C1  C 0 1 Y N N N N N 121.870 20.366 -6.370  2.882  -1.010 0.425  C8  A1IA0 1  
A1IA0 N2  N1  N 0 1 N N N N N N 119.965 20.187 -7.893  4.908  0.157  1.044  N2  A1IA0 2  
A1IA0 C9  C2  C 0 1 Y N N N N N 121.863 21.506 -8.497  3.726  0.757  -0.975 C9  A1IA0 3  
A1IA0 C1  C3  C 0 1 N N N N N N 123.851 20.648 -4.825  0.795  -2.219 -0.191 C1  A1IA0 4  
A1IA0 C5  C4  C 0 1 Y N N N N N 123.163 20.837 -6.138  1.817  -1.190 -0.463 C5  A1IA0 5  
A1IA0 C6  C5  C 0 1 N N N N N N 119.209 20.753 -8.856  5.631  1.294  0.947  C6  A1IA0 6  
A1IA0 N3  N2  N 0 1 N N N N N N 125.110 20.163 -4.798  -0.508 -1.948 -0.404 N3  A1IA0 7  
A1IA0 C4  C6  C 0 1 Y N N N N N 121.249 20.642 -7.588  3.831  -0.040 0.167  C4  A1IA0 8  
A1IA0 O7  O1  O 0 1 N N N N N N 121.235 21.854 -9.667  4.670  1.704  -1.216 O7  A1IA0 9  
A1IA0 O10 O2  O 0 1 N N N N N N 123.273 20.979 -3.805  1.128  -3.312 0.224  O10 A1IA0 10 
A1IA0 C11 C7  C 0 1 N N N N N N 125.823 20.001 -3.519  -0.939 -0.595 -0.783 C11 A1IA0 11 
A1IA0 C12 C8  C 0 1 N N N N N N 125.794 19.502 -5.924  -1.524 -3.000 -0.268 C12 A1IA0 12 
A1IA0 C13 C9  C 0 1 Y N N N N N 123.748 21.720 -7.052  1.722  -0.393 -1.606 C13 A1IA0 13 
A1IA0 O14 O3  O 0 1 N N N N N N 118.081 20.353 -9.120  6.585  1.473  1.674  O14 A1IA0 14 
A1IA0 C15 C10 C 0 1 N N N N N N 119.802 21.948 -9.557  5.247  2.339  -0.068 C15 A1IA0 15 
A1IA0 C16 C11 C 0 1 Y N N N N N 123.120 22.022 -8.249  2.676  0.569  -1.861 C16 A1IA0 16 
A1IA0 C17 C12 C 0 1 N N N N N N 129.465 20.352 -4.920  -4.262 -0.698 1.163  C17 A1IA0 17 
A1IA0 C18 C13 C 0 1 N N N N N N 127.263 20.515 -3.625  -2.027 -0.133 0.191  C18 A1IA0 18 
A1IA0 C19 C14 C 0 1 N N N N N N 127.246 19.957 -6.054  -2.608 -2.517 0.701  C19 A1IA0 19 
A1IA0 C20 C15 C 0 1 N N N N N N 128.034 19.817 -4.753  -3.155 -1.168 0.217  C20 A1IA0 20 
A1IA0 C21 C16 C 0 1 Y N N N N N 130.353 20.416 -3.696  -4.883 0.564  0.621  C21 A1IA0 21 
A1IA0 C22 C17 C 0 1 Y N N N N N 130.363 19.393 -2.749  -4.367 1.796  0.976  C22 A1IA0 22 
A1IA0 C23 C18 C 0 1 Y N N N N N 131.268 21.456 -3.552  -5.966 0.489  -0.235 C23 A1IA0 23 
A1IA0 C24 C19 C 0 1 Y N N N N N 132.139 21.494 -2.472  -6.536 1.646  -0.732 C24 A1IA0 24 
A1IA0 C25 C20 C 0 1 Y N N N N N 131.207 19.452 -1.649  -4.937 2.953  0.479  C25 A1IA0 25 
A1IA0 C26 C21 C 0 1 Y N N N N N 132.108 20.493 -1.519  -6.023 2.878  -0.372 C26 A1IA0 26 
A1IA0 H1  H1  H 0 1 N N N N N N 121.355 19.793 -5.613  2.960  -1.623 1.310  H1  A1IA0 27 
A1IA0 H2  H2  H 0 1 N N N N N N 119.593 19.414 -7.379  5.130  -0.513 1.709  H2  A1IA0 28 
A1IA0 H3  H3  H 0 1 N N N N N N 125.295 20.568 -2.738  -0.090 0.087  -0.731 H3  A1IA0 29 
A1IA0 H4  H4  H 0 1 N N N N N N 125.840 18.935 -3.249  -1.336 -0.609 -1.798 H4  A1IA0 30 
A1IA0 H5  H5  H 0 1 N N N N N N 125.261 19.744 -6.855  -1.970 -3.206 -1.241 H5  A1IA0 31 
A1IA0 H6  H6  H 0 1 N N N N N N 125.775 18.414 -5.762  -1.061 -3.907 0.121  H6  A1IA0 32 
A1IA0 H7  H7  H 0 1 N N N N N N 124.701 22.172 -6.821  0.900  -0.532 -2.293 H7  A1IA0 33 
A1IA0 H8  H8  H 0 1 N N N N N N 119.548 22.855 -8.989  4.523  3.029  0.366  H8  A1IA0 34 
A1IA0 H9  H9  H 0 1 N N N N N N 119.372 22.016 -10.567 6.138  2.891  -0.369 H9  A1IA0 35 
A1IA0 H10 H10 H 0 1 N N N N N N 123.607 22.652 -8.979  2.597  1.187  -2.743 H10 A1IA0 36 
A1IA0 H11 H11 H 0 1 N N N N N N 129.970 19.709 -5.656  -5.024 -1.473 1.243  H11 A1IA0 37 
A1IA0 H12 H12 H 0 1 N N N N N N 129.386 21.374 -5.319  -3.839 -0.501 2.148  H12 A1IA0 38 
A1IA0 H13 H13 H 0 1 N N N N N N 127.779 20.328 -2.672  -1.603 -0.033 1.190  H13 A1IA0 39 
A1IA0 H14 H14 H 0 1 N N N N N N 127.242 21.597 -3.824  -2.423 0.828  -0.135 H14 A1IA0 40 
A1IA0 H15 H15 H 0 1 N N N N N N 127.736 19.348 -6.828  -3.415 -3.248 0.737  H15 A1IA0 41 
A1IA0 H16 H16 H 0 1 N N N N N N 127.256 21.014 -6.358  -2.179 -2.399 1.696  H16 A1IA0 42 
A1IA0 H17 H17 H 0 1 N N N N N N 128.099 18.747 -4.508  -3.560 -1.280 -0.789 H17 A1IA0 43 
A1IA0 H18 H18 H 0 1 N N N N N N 129.706 18.545 -2.873  -3.519 1.855  1.642  H18 A1IA0 44 
A1IA0 H19 H19 H 0 1 N N N N N N 131.300 22.243 -4.290  -6.366 -0.474 -0.517 H19 A1IA0 45 
A1IA0 H20 H20 H 0 1 N N N N N N 132.843 22.308 -2.376  -7.381 1.587  -1.402 H20 A1IA0 46 
A1IA0 H21 H21 H 0 1 N N N N N N 131.160 18.683 -0.892  -4.534 3.916  0.757  H21 A1IA0 47 
A1IA0 H22 H22 H 0 1 N N N N N N 132.784 20.524 -0.677  -6.468 3.783  -0.761 H22 A1IA0 48 
# 
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 
A1IA0 O7  C15 SING N N 1  
A1IA0 O7  C9  SING N N 2  
A1IA0 C15 C6  SING N N 3  
A1IA0 O14 C6  DOUB N N 4  
A1IA0 C6  N2  SING N N 5  
A1IA0 C9  C16 DOUB Y N 6  
A1IA0 C9  C4  SING Y N 7  
A1IA0 C16 C13 SING Y N 8  
A1IA0 N2  C4  SING N N 9  
A1IA0 C4  C8  DOUB Y N 10 
A1IA0 C13 C5  DOUB Y N 11 
A1IA0 C8  C5  SING Y N 12 
A1IA0 C5  C1  SING N N 13 
A1IA0 C19 C12 SING N N 14 
A1IA0 C19 C20 SING N N 15 
A1IA0 C12 N3  SING N N 16 
A1IA0 C17 C20 SING N N 17 
A1IA0 C17 C21 SING N N 18 
A1IA0 C1  N3  SING N N 19 
A1IA0 C1  O10 DOUB N N 20 
A1IA0 N3  C11 SING N N 21 
A1IA0 C20 C18 SING N N 22 
A1IA0 C21 C23 DOUB Y N 23 
A1IA0 C21 C22 SING Y N 24 
A1IA0 C18 C11 SING N N 25 
A1IA0 C23 C24 SING Y N 26 
A1IA0 C22 C25 DOUB Y N 27 
A1IA0 C24 C26 DOUB Y N 28 
A1IA0 C25 C26 SING Y N 29 
A1IA0 C8  H1  SING N N 30 
A1IA0 N2  H2  SING N N 31 
A1IA0 C11 H3  SING N N 32 
A1IA0 C11 H4  SING N N 33 
A1IA0 C12 H5  SING N N 34 
A1IA0 C12 H6  SING N N 35 
A1IA0 C13 H7  SING N N 36 
A1IA0 C15 H8  SING N N 37 
A1IA0 C15 H9  SING N N 38 
A1IA0 C16 H10 SING N N 39 
A1IA0 C17 H11 SING N N 40 
A1IA0 C17 H12 SING N N 41 
A1IA0 C18 H13 SING N N 42 
A1IA0 C18 H14 SING N N 43 
A1IA0 C19 H15 SING N N 44 
A1IA0 C19 H16 SING N N 45 
A1IA0 C20 H17 SING N N 46 
A1IA0 C22 H18 SING N N 47 
A1IA0 C23 H19 SING N N 48 
A1IA0 C24 H20 SING N N 49 
A1IA0 C25 H21 SING N N 50 
A1IA0 C26 H22 SING N N 51 
# 
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 
A1IA0 InChI            InChI                1.06  "InChI=1S/C21H22N2O3/c24-20-14-26-19-7-6-17(13-18(19)22-20)21(25)23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,22,24)" 
A1IA0 InChIKey         InChI                1.06  HMRLNXQKADQRFT-UHFFFAOYSA-N                                                                                                             
A1IA0 SMILES_CANONICAL CACTVS               3.385 "O=C1COc2ccc(cc2N1)C(=O)N3CCC(CC3)Cc4ccccc4"                                                                                            
A1IA0 SMILES           CACTVS               3.385 "O=C1COc2ccc(cc2N1)C(=O)N3CCC(CC3)Cc4ccccc4"                                                                                            
A1IA0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc4c(c3)NC(=O)CO4"                                                                                        
A1IA0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc4c(c3)NC(=O)CO4"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IA0 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "6-[4-(phenylmethyl)piperidin-1-yl]carbonyl-4~{H}-1,4-benzoxazin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IA0 "Create component" 2024-05-09 PDBE 
A1IA0 "Initial release"  2025-01-22 RCSB 
# 
