data_A1IA1
# 
_chem_comp.id                                    A1IA1 
_chem_comp.name                                  "6-[4-(5-chloranyl-1~{H}-indol-3-yl)piperidin-1-yl]carbonyl-4~{H}-1,4-benzoxazin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 Cl N3 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                        409.866 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IA1 
_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        9F8D 
_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 
A1IA1 C7  C1  C  0 1 Y N N N N N -32.037 -21.586 -8.591  5.442  0.062  0.551  C7  A1IA1 1  
A1IA1 C8  C2  C  0 1 Y N N N N N -33.312 -22.063 -8.370  5.232  1.403  0.834  C8  A1IA1 2  
A1IA1 N2  N1  N  0 1 N N N N N N -30.142 -20.188 -7.979  4.783  -1.985 -0.550 N2  A1IA1 3  
A1IA1 C9  C3  C  0 1 Y N N N N N -33.951 -21.721 -7.179  4.142  2.058  0.301  C9  A1IA1 4  
A1IA1 C1  C4  C  0 1 Y N N N N N -31.411 -20.694 -7.670  4.552  -0.629 -0.275 C1  A1IA1 5  
A1IA1 C5  C5  C  0 1 N N N N N N -30.020 -21.867 -9.745  6.327  -1.980 1.381  C5  A1IA1 6  
A1IA1 O4  O1  O  0 1 N N N N N N -28.259 -20.316 -9.245  5.897  -3.833 -0.017 O4  A1IA1 7  
A1IA1 C3  C6  C  0 1 N N N N N N -29.374 -20.705 -9.006  5.655  -2.669 0.221  C3  A1IA1 8  
A1IA1 O6  O2  O  0 1 N N N N N N -31.394 -21.882 -9.783  6.510  -0.595 1.076  O6  A1IA1 9  
A1IA1 C10 C7  C  0 1 Y N N N N N -33.317 -20.876 -6.242  3.247  1.373  -0.525 C10 A1IA1 10 
A1IA1 C11 C8  C  0 1 N N N N N N -33.980 -20.638 -4.960  2.080  2.076  -1.094 C11 A1IA1 11 
A1IA1 O12 O3  O  0 1 N N N N N N -33.388 -20.968 -3.887  2.203  3.205  -1.529 O12 A1IA1 12 
A1IA1 N13 N2  N  0 1 N N N N N N -35.248 -20.214 -4.899  0.879  1.467  -1.132 N13 A1IA1 13 
A1IA1 C14 C9  C  0 1 N N N N N N -35.942 -20.078 -3.612  -0.261 2.100  -1.809 C14 A1IA1 14 
A1IA1 C15 C10 C  0 1 N N N N N N -37.385 -20.632 -3.743  -1.439 2.168  -0.832 C15 A1IA1 15 
A1IA1 C16 C11 C  0 1 N N N N N N -38.127 -19.882 -4.911  -1.729 0.766  -0.290 C16 A1IA1 16 
A1IA1 C17 C12 C  0 1 Y N N N N N -39.506 -20.421 -5.076  -2.909 0.823  0.645  C17 A1IA1 17 
A1IA1 C18 C13 C  0 1 Y N N N N N -40.556 -20.385 -4.086  -4.176 0.105  0.494  C18 A1IA1 18 
A1IA1 C19 C14 C  0 1 Y N N N N N -41.718 -20.984 -4.704  -4.964 0.468  1.602  C19 A1IA1 19 
A1IA1 C20 C15 C  0 1 Y N N N N N -42.954 -21.104 -4.008  -6.242 -0.065 1.734  C20 A1IA1 20 
A1IA1 C21 C16 C  0 1 Y N N N N N -42.999 -20.654 -2.696  -6.721 -0.939 0.784  C21 A1IA1 21 
A1IA1 C22 C17 C  0 1 Y N N N N N -41.851 -20.027 -2.124  -5.940 -1.295 -0.309 C22 A1IA1 22 
A1IA1 C23 C18 C  0 1 Y N N N N N -40.677 -19.855 -2.791  -4.681 -0.783 -0.458 C23 A1IA1 23 
A1IA1 CL1 CL1 CL 0 0 N N N N N N -42.009 -19.383 -0.543  -6.567 -2.398 -1.493 CL1 A1IA1 24 
A1IA1 N25 N3  N  0 1 Y N N N N N -41.376 -21.351 -6.000  -4.218 1.343  2.361  N25 A1IA1 25 
A1IA1 C26 C19 C  0 1 Y N N N N N -40.032 -21.024 -6.225  -2.996 1.539  1.778  C26 A1IA1 26 
A1IA1 C27 C20 C  0 1 N N N N N N -37.336 -20.018 -6.223  -0.504 0.246  0.465  C27 A1IA1 27 
A1IA1 C28 C21 C  0 1 N N N N N N -35.932 -19.532 -6.029  0.686  0.153  -0.502 C28 A1IA1 28 
A1IA1 C29 C22 C  0 1 Y N N N N N -32.046 -20.424 -6.469  3.459  0.022  -0.812 C29 A1IA1 29 
A1IA1 H1  H1  H  0 1 N N N N N N -33.804 -22.687 -9.102  5.922  1.934  1.472  H1  A1IA1 30 
A1IA1 H2  H2  H  0 1 N N N N N N -29.780 -19.428 -7.439  4.323  -2.424 -1.283 H2  A1IA1 31 
A1IA1 H3  H3  H  0 1 N N N N N N -34.939 -22.105 -6.971  3.979  3.102  0.523  H3  A1IA1 32 
A1IA1 H4  H4  H  0 1 N N N N N N -29.689 -22.797 -9.260  5.706  -2.080 2.271  H4  A1IA1 33 
A1IA1 H5  H5  H  0 1 N N N N N N -29.657 -21.846 -10.783 7.299  -2.438 1.562  H5  A1IA1 34 
A1IA1 H6  H6  H  0 1 N N N N N N -35.400 -20.645 -2.841  0.014  3.108  -2.121 H6  A1IA1 35 
A1IA1 H7  H7  H  0 1 N N N N N N -35.981 -19.016 -3.327  -0.541 1.510  -2.682 H7  A1IA1 36 
A1IA1 H8  H8  H  0 1 N N N N N N -37.927 -20.471 -2.800  -1.188 2.832  -0.005 H8  A1IA1 37 
A1IA1 H9  H9  H  0 1 N N N N N N -37.346 -21.709 -3.964  -2.319 2.548  -1.350 H9  A1IA1 38 
A1IA1 H10 H10 H  0 1 N N N N N N -38.186 -18.816 -4.648  -1.956 0.096  -1.120 H10 A1IA1 39 
A1IA1 H11 H11 H  0 1 N N N N N N -43.825 -21.530 -4.484  -6.857 0.206  2.580  H11 A1IA1 40 
A1IA1 H12 H12 H  0 1 N N N N N N -43.898 -20.778 -2.111  -7.714 -1.351 0.888  H12 A1IA1 41 
A1IA1 H13 H13 H  0 1 N N N N N N -39.856 -19.322 -2.334  -4.079 -1.064 -1.310 H13 A1IA1 42 
A1IA1 H14 H14 H  0 1 N N N N N N -41.989 -21.779 -6.664  -4.514 1.756  3.187  H14 A1IA1 43 
A1IA1 H15 H15 H  0 1 N N N N N N -39.488 -21.208 -7.140  -2.218 2.179  2.168  H15 A1IA1 44 
A1IA1 H16 H16 H  0 1 N N N N N N -37.824 -19.419 -7.006  -0.259 0.926  1.280  H16 A1IA1 45 
A1IA1 H17 H17 H  0 1 N N N N N N -37.317 -21.075 -6.529  -0.722 -0.743 0.869  H17 A1IA1 46 
A1IA1 H18 H18 H  0 1 N N N N N N -35.363 -19.719 -6.951  0.479  -0.597 -1.265 H18 A1IA1 47 
A1IA1 H19 H19 H  0 1 N N N N N N -35.957 -18.451 -5.826  1.585  -0.122 0.050  H19 A1IA1 48 
A1IA1 H20 H20 H  0 1 N N N N N N -31.535 -19.854 -5.708  2.770  -0.512 -1.450 H20 A1IA1 49 
# 
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 
A1IA1 O6  C5  SING N N 1  
A1IA1 O6  C7  SING N N 2  
A1IA1 C5  C3  SING N N 3  
A1IA1 O4  C3  DOUB N N 4  
A1IA1 C3  N2  SING N N 5  
A1IA1 C7  C8  DOUB Y N 6  
A1IA1 C7  C1  SING Y N 7  
A1IA1 C8  C9  SING Y N 8  
A1IA1 N2  C1  SING N N 9  
A1IA1 C1  C29 DOUB Y N 10 
A1IA1 C9  C10 DOUB Y N 11 
A1IA1 C29 C10 SING Y N 12 
A1IA1 C10 C11 SING N N 13 
A1IA1 C26 N25 SING Y N 14 
A1IA1 C26 C17 DOUB Y N 15 
A1IA1 C27 C28 SING N N 16 
A1IA1 C27 C16 SING N N 17 
A1IA1 C28 N13 SING N N 18 
A1IA1 N25 C19 SING Y N 19 
A1IA1 C17 C16 SING N N 20 
A1IA1 C17 C18 SING Y N 21 
A1IA1 C11 N13 SING N N 22 
A1IA1 C11 O12 DOUB N N 23 
A1IA1 C16 C15 SING N N 24 
A1IA1 N13 C14 SING N N 25 
A1IA1 C19 C18 DOUB Y N 26 
A1IA1 C19 C20 SING Y N 27 
A1IA1 C18 C23 SING Y N 28 
A1IA1 C20 C21 DOUB Y N 29 
A1IA1 C15 C14 SING N N 30 
A1IA1 C23 C22 DOUB Y N 31 
A1IA1 C21 C22 SING Y N 32 
A1IA1 C22 CL1 SING N N 33 
A1IA1 C8  H1  SING N N 34 
A1IA1 N2  H2  SING N N 35 
A1IA1 C9  H3  SING N N 36 
A1IA1 C5  H4  SING N N 37 
A1IA1 C5  H5  SING N N 38 
A1IA1 C14 H6  SING N N 39 
A1IA1 C14 H7  SING N N 40 
A1IA1 C15 H8  SING N N 41 
A1IA1 C15 H9  SING N N 42 
A1IA1 C16 H10 SING N N 43 
A1IA1 C20 H11 SING N N 44 
A1IA1 C21 H12 SING N N 45 
A1IA1 C23 H13 SING N N 46 
A1IA1 N25 H14 SING N N 47 
A1IA1 C26 H15 SING N N 48 
A1IA1 C27 H16 SING N N 49 
A1IA1 C27 H17 SING N N 50 
A1IA1 C28 H18 SING N N 51 
A1IA1 C28 H19 SING N N 52 
A1IA1 C29 H20 SING N N 53 
# 
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 
A1IA1 InChI            InChI                1.06  "InChI=1S/C22H20ClN3O3/c23-15-2-3-18-16(10-15)17(11-24-18)13-5-7-26(8-6-13)22(28)14-1-4-20-19(9-14)25-21(27)12-29-20/h1-4,9-11,13,24H,5-8,12H2,(H,25,27)" 
A1IA1 InChIKey         InChI                1.06  NRFBMOTXWSHNOV-UHFFFAOYSA-N                                                                                                                               
A1IA1 SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2[nH]cc(C3CCN(CC3)C(=O)c4ccc5OCC(=O)Nc5c4)c2c1"                                                                                                   
A1IA1 SMILES           CACTVS               3.385 "Clc1ccc2[nH]cc(C3CCN(CC3)C(=O)c4ccc5OCC(=O)Nc5c4)c2c1"                                                                                                   
A1IA1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)N3CCC(CC3)c4c[nH]c5c4cc(cc5)Cl)NC(=O)CO2"                                                                                                 
A1IA1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)N3CCC(CC3)c4c[nH]c5c4cc(cc5)Cl)NC(=O)CO2"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IA1 
_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-(5-chloranyl-1~{H}-indol-3-yl)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 
A1IA1 "Create component" 2024-05-09 PDBE 
A1IA1 "Initial release"  2025-01-22 RCSB 
# 
