data_A1ILO
# 
_chem_comp.id                                    A1ILO 
_chem_comp.name                                  "(2~{R})-2-azanyl-3-[[3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-fluoranyl-phenyl]carbonylamino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 F N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-19 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        335.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ILO 
_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        9GIG 
_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 
A1ILO C1   C1  C 0 1 N N N N N N -13.289 -10.464 39.627 -1.395 0.549  -0.086 C1   A1ILO 1  
A1ILO C2   C2  C 0 1 Y N N N N N -14.451 -10.651 38.700 -0.150 -0.228 0.094  C2   A1ILO 2  
A1ILO C3   C3  C 0 1 Y N N N N N -15.214 -9.511  38.383 1.084  0.420  0.096  C3   A1ILO 3  
A1ILO C4   C4  C 0 1 Y N N N N N -16.323 -9.619  37.584 2.251  -0.317 0.266  C4   A1ILO 4  
A1ILO C5   C5  C 0 1 Y N N N N N -16.649 -10.843 37.011 2.182  -1.699 0.434  C5   A1ILO 5  
A1ILO C6   C6  C 0 1 Y N N N N N -15.884 -11.964 37.293 0.956  -2.340 0.431  C6   A1ILO 6  
A1ILO C7   C7  C 0 1 Y N N N N N -14.778 -11.891 38.145 -0.208 -1.612 0.268  C7   A1ILO 7  
A1ILO C8   C8  C 0 1 Y N N N N N -17.080 -8.414  37.244 3.568  0.367  0.269  C8   A1ILO 8  
A1ILO C9   C9  C 0 1 Y N N N N N -17.855 -7.479  38.120 4.066  1.313  1.209  C9   A1ILO 9  
A1ILO N10  N1  N 0 1 Y N N N N N -18.318 -6.491  37.332 5.259  1.635  0.805  N10  A1ILO 10 
A1ILO O11  O1  O 0 1 Y N N N N N -17.877 -6.702  36.073 5.566  1.052  -0.208 O11  A1ILO 11 
A1ILO C12  C10 C 0 1 Y N N N N N -17.128 -7.814  35.889 4.591  0.233  -0.627 C12  A1ILO 12 
A1ILO C13  C11 C 0 1 N N N N N N -18.102 -7.590  39.594 3.352  1.837  2.428  C13  A1ILO 13 
A1ILO C14  C12 C 0 1 N N N N N N -16.520 -8.320  34.623 4.614  -0.651 -1.847 C14  A1ILO 14 
A1ILO C15  C13 C 0 1 N N N N N N -17.277 -7.807  33.420 4.060  0.120  -3.046 C15  A1ILO 15 
A1ILO F16  F1  F 0 1 N N N N N N -16.263 -13.119 36.726 0.896  -3.680 0.594  F16  A1ILO 16 
A1ILO O17  O2  O 0 1 N N N N N N -13.126 -9.324  40.101 -1.343 1.754  -0.237 O17  A1ILO 17 
A1ILO N18  N2  N 0 1 N N N N N N -12.480 -11.498 39.893 -2.588 -0.079 -0.087 N18  A1ILO 18 
A1ILO C19  C14 C 0 1 N N N N N N -11.275 -11.431 40.672 -3.821 0.690  -0.271 C19  A1ILO 19 
A1ILO C20  C15 C 0 1 N N R N N N -9.952  -11.220 39.957 -5.023 -0.256 -0.233 C20  A1ILO 20 
A1ILO N21  N3  N 0 1 N N N N N N -9.825  -12.112 38.788 -4.996 -1.031 1.015  N21  A1ILO 21 
A1ILO C22  C16 C 0 1 N N N N N N -9.702  -9.824  39.483 -6.296 0.547  -0.299 C22  A1ILO 22 
A1ILO O23  O3  O 0 1 N N N N N N -9.371  -9.620  38.287 -6.919 0.777  0.711  O23  A1ILO 23 
A1ILO O24  O4  O 0 1 N N N N N N -9.717  -8.885  40.286 -6.739 1.008  -1.480 O24  A1ILO 24 
A1ILO H3   H1  H 0 1 N N N N N N -14.924 -8.546  38.771 1.134  1.491  -0.034 H3   A1ILO 25 
A1ILO H5   H2  H 0 1 N N N N N N -17.497 -10.920 36.347 3.089  -2.272 0.561  H5   A1ILO 26 
A1ILO H7   H3  H 0 1 N N N N N N -14.192 -12.770 38.368 -1.164 -2.116 0.267  H7   A1ILO 27 
A1ILO H132 H4  H 0 0 N N N N N N -18.718 -6.742  39.928 3.576  1.199  3.283  H132 A1ILO 28 
A1ILO H13  H5  H 0 1 N N N N N N -18.629 -8.532  39.807 3.687  2.854  2.636  H13  A1ILO 29 
A1ILO H131 H6  H 0 0 N N N N N N -17.141 -7.578  40.129 2.277  1.839  2.247  H131 A1ILO 30 
A1ILO H141 H7  H 0 0 N N N N N N -16.548 -9.420  34.624 5.640  -0.957 -2.054 H141 A1ILO 31 
A1ILO H14  H8  H 0 1 N N N N N N -15.476 -7.980  34.564 4.001  -1.534 -1.668 H14  A1ILO 32 
A1ILO H15  H9  H 0 1 N N N N N N -16.811 -8.193  32.501 4.674  1.003  -3.226 H15  A1ILO 33 
A1ILO H151 H10 H 0 0 N N N N N N -18.322 -8.147  33.472 4.077  -0.519 -3.929 H151 A1ILO 34 
A1ILO H152 H11 H 0 0 N N N N N N -17.250 -6.707  33.411 3.035  0.426  -2.839 H152 A1ILO 35 
A1ILO HN18 H12 H 0 0 N N N N N N -12.736 -12.389 39.519 -2.629 -1.041 0.033  HN18 A1ILO 36 
A1ILO H19  H13 H 0 1 N N N N N N -11.395 -10.599 41.382 -3.912 1.426  0.527  H19  A1ILO 37 
A1ILO H191 H14 H 0 0 N N N N N N -11.195 -12.378 41.226 -3.790 1.200  -1.234 H191 A1ILO 38 
A1ILO H20  H15 H 0 1 N N N N N N -9.152  -11.478 40.666 -4.977 -0.936 -1.084 H20  A1ILO 39 
A1ILO HN22 H16 H 0 0 N N N N N N -9.987  -13.058 39.070 -5.037 -0.422 1.819  HN22 A1ILO 40 
A1ILO HN23 H17 H 0 0 N N N N N N -10.498 -11.851 38.095 -5.744 -1.708 1.036  HN23 A1ILO 41 
A1ILO H1   H19 H 0 1 N N N N N N -9.455  -8.086  39.844 -7.560 1.518  -1.472 H1   A1ILO 42 
# 
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 
A1ILO C15 C14  SING N N 1  
A1ILO C14 C12  SING N N 2  
A1ILO C12 O11  SING Y N 3  
A1ILO C12 C8   DOUB Y N 4  
A1ILO O11 N10  SING Y N 5  
A1ILO F16 C6   SING N N 6  
A1ILO C5  C6   DOUB Y N 7  
A1ILO C5  C4   SING Y N 8  
A1ILO C8  C4   SING N N 9  
A1ILO C8  C9   SING Y N 10 
A1ILO C6  C7   SING Y N 11 
A1ILO N10 C9   DOUB Y N 12 
A1ILO C4  C3   DOUB Y N 13 
A1ILO C9  C13  SING N N 14 
A1ILO C7  C2   DOUB Y N 15 
A1ILO O23 C22  DOUB N N 16 
A1ILO C3  C2   SING Y N 17 
A1ILO C2  C1   SING N N 18 
A1ILO N21 C20  SING N N 19 
A1ILO C22 C20  SING N N 20 
A1ILO C22 O24  SING N N 21 
A1ILO C1  N18  SING N N 22 
A1ILO C1  O17  DOUB N N 23 
A1ILO N18 C19  SING N N 24 
A1ILO C20 C19  SING N N 25 
A1ILO C3  H3   SING N N 26 
A1ILO C5  H5   SING N N 27 
A1ILO C7  H7   SING N N 28 
A1ILO C13 H132 SING N N 29 
A1ILO C13 H13  SING N N 30 
A1ILO C13 H131 SING N N 31 
A1ILO C14 H141 SING N N 32 
A1ILO C14 H14  SING N N 33 
A1ILO C15 H15  SING N N 34 
A1ILO C15 H151 SING N N 35 
A1ILO C15 H152 SING N N 36 
A1ILO N18 HN18 SING N N 37 
A1ILO C19 H19  SING N N 38 
A1ILO C19 H191 SING N N 39 
A1ILO C20 H20  SING N N 40 
A1ILO N21 HN22 SING N N 41 
A1ILO N21 HN23 SING N N 42 
A1ILO O24 H1   SING N N 43 
# 
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 
A1ILO InChI            InChI                1.06  "InChI=1S/C16H18FN3O4/c1-3-13-14(8(2)20-24-13)9-4-10(6-11(17)5-9)15(21)19-7-12(18)16(22)23/h4-6,12H,3,7,18H2,1-2H3,(H,19,21)(H,22,23)/t12-/m1/s1" 
A1ILO InChIKey         InChI                1.06  YRVGMGPKUOMUSA-GFCCVEGCSA-N                                                                                                                       
A1ILO SMILES_CANONICAL CACTVS               3.385 "CCc1onc(C)c1c2cc(F)cc(c2)C(=O)NC[C@@H](N)C(O)=O"                                                                                                 
A1ILO SMILES           CACTVS               3.385 "CCc1onc(C)c1c2cc(F)cc(c2)C(=O)NC[CH](N)C(O)=O"                                                                                                   
A1ILO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c(no1)C)c2cc(cc(c2)F)C(=O)NC[C@H](C(=O)O)N"                                                                                                
A1ILO SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c(no1)C)c2cc(cc(c2)F)C(=O)NCC(C(=O)O)N"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1ILO 
_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        "(2~{R})-2-azanyl-3-[[3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-fluoranyl-phenyl]carbonylamino]propanoic 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 
A1ILO "Create component" 2024-08-19 PDBE 
A1ILO "Initial release"  2024-11-27 RCSB 
# 
