data_A1BIL
# 
_chem_comp.id                                    A1BIL 
_chem_comp.name                                  "[2-chloro-5-(2,6-dimethyl-4-{[(2S)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methoxy}benzamido)phenyl]acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H27 Cl N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ONO-2550289 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-26 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        494.967 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIL 
_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        9EE5 
_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 
A1BIL C4  C1  C  0 1 Y N N N N N 139.723 145.143 176.851 -8.199  0.493  -0.327 C4  A1BIL 1  
A1BIL C14 C2  C  0 1 Y N N N N N 137.315 143.832 182.754 0.015   -1.354 1.553  C14 A1BIL 2  
A1BIL C5  C3  C  0 1 Y N N N N N 140.875 144.356 176.913 -7.243  0.955  0.570  C5  A1BIL 3  
A1BIL C6  C4  C  0 1 N N N N N N 137.795 145.995 178.262 -8.668  -0.115 -2.563 C6  A1BIL 4  
A1BIL C11 C5  C  0 1 Y N N N N N 140.807 143.982 174.546 -8.922  2.249  1.697  C11 A1BIL 5  
A1BIL C7  C6  C  0 1 Y N N N N N 139.133 145.333 175.601 -9.518  0.918  -0.202 C7  A1BIL 6  
A1BIL C8  C7  C  0 1 Y N N N N N 141.410 143.782 175.771 -7.609  1.831  1.581  C8  A1BIL 7  
A1BIL C9  C8  C  0 1 Y N N N N N 138.374 143.079 180.718 -2.105  -1.002 0.491  C9  A1BIL 8  
A1BIL C10 C9  C  0 1 Y N N N N N 139.668 144.758 174.462 -9.875  1.790  0.808  C10 A1BIL 9  
A1BIL C12 C10 C  0 1 Y N N N N N 136.141 143.180 182.349 0.652   -1.212 0.317  C12 A1BIL 10 
A1BIL C13 C11 C  0 1 Y N N N N N 136.076 142.477 181.141 -0.105  -0.964 -0.831 C13 A1BIL 11 
A1BIL N1  N1  N  0 1 N N N N N N 139.211 145.712 178.037 -7.877  -0.396 -1.357 N1  A1BIL 12 
A1BIL N2  N2  N  0 1 N N N N N N 133.972 144.121 182.779 2.890   -0.226 0.365  N2  A1BIL 13 
A1BIL C3  C12 C  0 1 N N N N N N 140.638 143.802 180.351 -4.165  -0.645 -0.638 C3  A1BIL 14 
A1BIL C1  C13 C  0 1 N N S N N N 141.145 144.786 179.285 -5.665  -0.569 -0.347 C1  A1BIL 15 
A1BIL C2  C14 C  0 1 N N N N N N 140.237 145.996 179.032 -6.441  -0.396 -1.659 C2  A1BIL 16 
A1BIL O1  O1  O  0 1 N N N N N N 141.573 144.082 178.097 -5.941  0.566  0.481  O1  A1BIL 17 
A1BIL O2  O2  O  0 1 N N N N N N 139.507 143.034 179.897 -3.456  -0.905 0.575  O2  A1BIL 18 
A1BIL C15 C15 C  0 1 Y N N N N N 137.205 142.439 180.337 -1.475  -0.861 -0.740 C15 A1BIL 19 
A1BIL CL1 CL1 CL 0 0 N N N N N N 128.627 144.947 185.160 8.731   -0.596 -0.399 CL1 A1BIL 20 
A1BIL C16 C16 C  0 1 Y N N N N N 138.426 143.770 181.918 -1.356  -1.254 1.634  C16 A1BIL 21 
A1BIL C17 C17 C  0 1 N N N N N N 134.926 143.208 183.202 2.121   -1.323 0.225  C17 A1BIL 22 
A1BIL C18 C18 C  0 1 N N N N N N 134.829 141.769 180.691 0.576   -0.810 -2.166 C18 A1BIL 23 
A1BIL C19 C19 C  0 1 N N N N N N 137.401 144.590 184.050 0.827   -1.622 2.794  C19 A1BIL 24 
A1BIL C20 C20 C  0 1 Y N N N N N 132.719 144.340 183.393 4.274   -0.314 0.184  C20 A1BIL 25 
A1BIL C21 C21 C  0 1 Y N N N N N 131.594 144.074 182.623 4.968   0.741  -0.396 C21 A1BIL 26 
A1BIL C22 C22 C  0 1 Y N N N N N 130.308 144.247 183.130 6.335   0.652  -0.573 C22 A1BIL 27 
A1BIL C23 C23 C  0 1 Y N N N N N 132.565 144.783 184.702 4.958   -1.453 0.588  C23 A1BIL 28 
A1BIL C24 C24 C  0 1 N N N N N N 129.124 143.947 182.237 7.089   1.795  -1.201 C24 A1BIL 29 
A1BIL C25 C25 C  0 1 Y N N N N N 130.178 144.699 184.445 7.013   -0.487 -0.174 C25 A1BIL 30 
A1BIL C26 C26 C  0 1 Y N N N N N 131.296 144.963 185.220 6.325   -1.537 0.408  C26 A1BIL 31 
A1BIL C27 C27 C  0 1 N N N N N N 129.059 144.969 181.095 7.752   2.613  -0.123 C27 A1BIL 32 
A1BIL O3  O3  O  0 1 N N N N N N 134.872 142.450 184.159 2.637   -2.405 0.022  O3  A1BIL 33 
A1BIL O4  O4  O  0 1 N N N N N N 128.867 146.164 181.456 8.483   3.690  -0.451 O4  A1BIL 34 
A1BIL O5  O5  O  0 1 N N N N N N 129.211 144.495 179.932 7.625   2.299  1.037  O5  A1BIL 35 
A1BIL H1  H1  H  0 1 N N N N N N 137.663 146.435 179.262 -8.557  0.935  -2.833 H1  A1BIL 36 
A1BIL H2  H2  H  0 1 N N N N N N 137.437 146.703 177.500 -8.316  -0.741 -3.383 H2  A1BIL 37 
A1BIL H3  H3  H  0 1 N N N N N N 137.219 145.060 178.194 -9.718  -0.330 -2.366 H3  A1BIL 38 
A1BIL H4  H4  H  0 1 N N N N N N 141.224 143.533 173.657 -9.203  2.931  2.485  H4  A1BIL 39 
A1BIL H5  H5  H  0 1 N N N N N N 138.243 145.940 175.521 -10.265 0.565  -0.898 H5  A1BIL 40 
A1BIL H6  H6  H  0 1 N N N N N N 142.302 143.176 175.840 -6.866  2.191  2.277  H6  A1BIL 41 
A1BIL H7  H7  H  0 1 N N N N N N 139.194 144.917 173.505 -10.900 2.118  0.899  H7  A1BIL 42 
A1BIL H8  H8  H  0 1 N N N N N N 134.189 144.670 181.972 2.484   0.626  0.592  H8  A1BIL 43 
A1BIL H9  H9  H  0 1 N N N N N N 141.453 143.111 180.610 -3.973  -1.447 -1.350 H9  A1BIL 44 
A1BIL H10 H10 H  0 1 N N N N N N 140.343 144.371 181.245 -3.828  0.303  -1.059 H10 A1BIL 45 
A1BIL H11 H11 H  0 1 N N N N N N 142.061 145.214 179.718 -5.989  -1.480 0.156  H11 A1BIL 46 
A1BIL H12 H12 H  0 1 N N N N N N 140.854 146.834 178.676 -6.208  -1.220 -2.333 H12 A1BIL 47 
A1BIL H13 H13 H  0 1 N N N N N N 139.748 146.276 179.976 -6.165  0.550  -2.125 H13 A1BIL 48 
A1BIL H14 H14 H  0 1 N N N N N N 137.173 141.903 179.400 -2.061  -0.665 -1.626 H14 A1BIL 49 
A1BIL H15 H15 H  0 1 N N N N N N 139.340 144.267 182.208 -1.849  -1.364 2.589  H15 A1BIL 50 
A1BIL H16 H16 H  0 1 N N N N N N 134.839 140.734 181.065 0.654   -1.784 -2.649 H16 A1BIL 51 
A1BIL H17 H17 H  0 1 N N N N N N 133.947 142.293 181.087 -0.006  -0.138 -2.796 H17 A1BIL 52 
A1BIL H18 H18 H  0 1 N N N N N N 134.788 141.761 179.592 1.574   -0.397 -2.019 H18 A1BIL 53 
A1BIL H19 H19 H  0 1 N N N N N N 137.108 145.637 183.883 1.110   -0.675 3.254  H19 A1BIL 54 
A1BIL H20 H20 H  0 1 N N N N N N 136.724 144.133 184.787 0.233   -2.205 3.498  H20 A1BIL 55 
A1BIL H21 H21 H  0 1 N N N N N N 138.433 144.554 184.428 1.725   -2.179 2.527  H21 A1BIL 56 
A1BIL H22 H22 H  0 1 N N N N N N 131.719 143.725 181.609 4.440   1.630  -0.707 H22 A1BIL 57 
A1BIL H23 H23 H  0 1 N N N N N N 133.433 144.986 185.312 4.421   -2.272 1.043  H23 A1BIL 58 
A1BIL H24 H24 H  0 1 N N N N N N 128.198 144.002 182.828 7.848   1.402  -1.878 H24 A1BIL 59 
A1BIL H25 H25 H  0 1 N N N N N N 129.231 142.936 181.816 6.395   2.424  -1.760 H25 A1BIL 60 
A1BIL H26 H26 H  0 1 N N N N N N 131.175 145.312 186.235 6.857   -2.422 0.723  H26 A1BIL 61 
A1BIL H27 H27 H  0 1 N N N N N N 128.846 146.727 180.691 8.889   4.182  0.276  H27 A1BIL 62 
# 
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 
A1BIL C10 C11 DOUB Y N 1  
A1BIL C10 C7  SING Y N 2  
A1BIL C11 C8  SING Y N 3  
A1BIL C7  C4  DOUB Y N 4  
A1BIL C8  C5  DOUB Y N 5  
A1BIL C4  C5  SING Y N 6  
A1BIL C4  N1  SING N N 7  
A1BIL C5  O1  SING N N 8  
A1BIL N1  C6  SING N N 9  
A1BIL N1  C2  SING N N 10 
A1BIL O1  C1  SING N N 11 
A1BIL C2  C1  SING N N 12 
A1BIL C1  C3  SING N N 13 
A1BIL O2  C3  SING N N 14 
A1BIL O2  C9  SING N N 15 
A1BIL O5  C27 DOUB N N 16 
A1BIL C15 C9  DOUB Y N 17 
A1BIL C15 C13 SING Y N 18 
A1BIL C18 C13 SING N N 19 
A1BIL C9  C16 SING Y N 20 
A1BIL C27 O4  SING N N 21 
A1BIL C27 C24 SING N N 22 
A1BIL C13 C12 DOUB Y N 23 
A1BIL C16 C14 DOUB Y N 24 
A1BIL C24 C22 SING N N 25 
A1BIL C12 C14 SING Y N 26 
A1BIL C12 C17 SING N N 27 
A1BIL C21 C22 DOUB Y N 28 
A1BIL C21 C20 SING Y N 29 
A1BIL C14 C19 SING N N 30 
A1BIL N2  C17 SING N N 31 
A1BIL N2  C20 SING N N 32 
A1BIL C22 C25 SING Y N 33 
A1BIL C17 O3  DOUB N N 34 
A1BIL C20 C23 DOUB Y N 35 
A1BIL C25 CL1 SING N N 36 
A1BIL C25 C26 DOUB Y N 37 
A1BIL C23 C26 SING Y N 38 
A1BIL C6  H1  SING N N 39 
A1BIL C6  H2  SING N N 40 
A1BIL C6  H3  SING N N 41 
A1BIL C11 H4  SING N N 42 
A1BIL C7  H5  SING N N 43 
A1BIL C8  H6  SING N N 44 
A1BIL C10 H7  SING N N 45 
A1BIL N2  H8  SING N N 46 
A1BIL C3  H9  SING N N 47 
A1BIL C3  H10 SING N N 48 
A1BIL C1  H11 SING N N 49 
A1BIL C2  H12 SING N N 50 
A1BIL C2  H13 SING N N 51 
A1BIL C15 H14 SING N N 52 
A1BIL C16 H15 SING N N 53 
A1BIL C18 H16 SING N N 54 
A1BIL C18 H17 SING N N 55 
A1BIL C18 H18 SING N N 56 
A1BIL C19 H19 SING N N 57 
A1BIL C19 H20 SING N N 58 
A1BIL C19 H21 SING N N 59 
A1BIL C21 H22 SING N N 60 
A1BIL C23 H23 SING N N 61 
A1BIL C24 H24 SING N N 62 
A1BIL C24 H25 SING N N 63 
A1BIL C26 H26 SING N N 64 
A1BIL O4  H27 SING N N 65 
# 
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 
A1BIL SMILES           ACDLabs              14.52   "O=C(O)Cc1cc(ccc1Cl)NC(=O)c1c(C)cc(cc1C)OCC1CN(C)c2ccccc2O1"                                                                                                                               
A1BIL InChI            InChI                1.06    "InChI=1S/C27H27ClN2O5/c1-16-10-20(34-15-21-14-30(3)23-6-4-5-7-24(23)35-21)11-17(2)26(16)27(33)29-19-8-9-22(28)18(12-19)13-25(31)32/h4-12,21H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t21-/m0/s1" 
A1BIL InChIKey         InChI                1.06    KHJQYLXBPSJLGG-NRFANRHFSA-N                                                                                                                                                                
A1BIL SMILES_CANONICAL CACTVS               3.385   "CN1C[C@@H](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(CC(O)=O)c3)Oc4ccccc14"                                                                                                                      
A1BIL SMILES           CACTVS               3.385   "CN1C[CH](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(CC(O)=O)c3)Oc4ccccc14"                                                                                                                        
A1BIL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cc(c1C(=O)Nc2ccc(c(c2)CC(=O)O)Cl)C)OC[C@@H]3CN(c4ccccc4O3)C"                                                                                                                        
A1BIL SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cc(c1C(=O)Nc2ccc(c(c2)CC(=O)O)Cl)C)OCC3CN(c4ccccc4O3)C"                                                                                                                             
# 
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 
A1BIL "SYSTEMATIC NAME" ACDLabs              14.52   "[2-chloro-5-(2,6-dimethyl-4-{[(2S)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methoxy}benzamido)phenyl]acetic acid"                    
A1BIL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[2-chloranyl-5-[[2,6-dimethyl-4-[[(2~{S})-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]carbonylamino]phenyl]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIL "Create component" 2024-11-26 RCSB 
A1BIL "Initial release"  2025-09-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BIL 
_pdbx_chem_comp_synonyms.name         ONO-2550289 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
