data_A1B9H
# 
_chem_comp.id                                    A1B9H 
_chem_comp.name                                  "2-(3,4-dimethylphenoxy)-N-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        340.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9H 
_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        9O4B 
_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 
A1B9H C25 C1  C 0 1 N N N N N N 131.873 152.204 162.052 8.091  1.681  0.005  C25 A1B9H 1  
A1B9H C14 C2  C 0 1 Y N N N N N 124.877 161.907 163.509 -4.991 0.038  0.002  C14 A1B9H 2  
A1B9H C11 C3  C 0 1 Y N N N N N 127.298 159.093 164.222 -1.357 -0.174 0.001  C11 A1B9H 3  
A1B9H C17 C4  C 0 1 Y N N N N N 122.732 163.737 163.130 -7.744 -0.260 0.001  C17 A1B9H 4  
A1B9H C01 C5  C 0 1 N N N N N N 131.750 149.668 163.532 8.762  -1.128 -0.004 C01 A1B9H 5  
A1B9H C02 C6  C 0 1 Y N N N N N 130.745 150.766 163.784 7.317  -0.699 -0.003 C02 A1B9H 6  
A1B9H C03 C7  C 0 1 Y N N N N N 129.708 150.644 164.726 6.315  -1.651 -0.004 C03 A1B9H 7  
A1B9H C04 C8  C 0 1 Y N N N N N 128.761 151.653 164.980 4.989  -1.261 -0.002 C04 A1B9H 8  
A1B9H C05 C9  C 0 1 Y N N N N N 128.815 152.876 164.266 4.665  0.087  -0.000 C05 A1B9H 9  
A1B9H C07 C10 C 0 1 N N N N N N 128.336 155.207 164.866 2.378  -0.562 -0.001 C07 A1B9H 10 
A1B9H C08 C11 C 0 1 N N N N N N 127.476 156.489 164.383 1.002  0.052  0.001  C08 A1B9H 11 
A1B9H C12 C12 C 0 1 Y N N N N N 125.999 159.581 164.235 -2.547 -0.839 0.000  C12 A1B9H 12 
A1B9H C13 C13 C 0 1 Y N N N N N 126.007 160.947 163.705 -3.515 0.198  0.002  C13 A1B9H 13 
A1B9H C15 C14 C 0 1 Y N N N N N 123.551 161.579 163.842 -5.815 1.161  0.004  C15 A1B9H 14 
A1B9H C16 C15 C 0 1 Y N N N N N 122.486 162.469 163.662 -7.187 1.008  0.004  C16 A1B9H 15 
A1B9H C19 C16 C 0 1 Y N N N N N 124.035 164.102 162.784 -6.928 -1.380 -0.005 C19 A1B9H 16 
A1B9H C20 C17 C 0 1 Y N N N N N 125.079 163.191 162.976 -5.556 -1.236 -0.005 C20 A1B9H 17 
A1B9H C23 C18 C 0 1 Y N N N N N 129.851 152.988 163.333 5.672  1.041  -0.000 C23 A1B9H 18 
A1B9H C24 C19 C 0 1 Y N N N N N 130.800 151.978 163.080 6.996  0.646  0.004  C24 A1B9H 19 
A1B9H F18 F1  F 0 1 N N N N N N 121.735 164.595 162.950 -9.087 -0.406 0.000  F18 A1B9H 20 
A1B9H N10 N1  N 0 1 N N N N N N 127.939 157.872 164.593 -0.090 -0.740 -0.000 N10 A1B9H 21 
A1B9H N21 N2  N 0 1 Y N N N N N 127.305 161.205 163.402 -2.846 1.326  0.003  N21 A1B9H 22 
A1B9H O06 O1  O 0 1 N N N N N N 127.867 153.881 164.531 3.362  0.474  0.000  O06 A1B9H 23 
A1B9H O09 O2  O 0 1 N N N N N N 126.406 156.340 163.812 0.876  1.258  0.002  O09 A1B9H 24 
A1B9H O22 O3  O 0 1 Y N N N N N 128.070 160.137 163.697 -1.652 1.135  -0.003 O22 A1B9H 25 
A1B9H H1  H1  H 0 1 N N N N N N 132.753 152.656 162.533 8.352  1.933  1.033  H1  A1B9H 26 
A1B9H H2  H2  H 0 1 N N N N N N 132.156 151.242 161.600 8.968  1.283  -0.506 H2  A1B9H 27 
A1B9H H3  H3  H 0 1 N N N N N N 131.495 152.879 161.270 7.745  2.576  -0.512 H3  A1B9H 28 
A1B9H H4  H4  H 0 1 N N N N N N 132.612 149.798 164.203 9.109  -1.230 -1.033 H4  A1B9H 29 
A1B9H H5  H5  H 0 1 N N N N N N 131.281 148.691 163.723 9.363  -0.378 0.510  H5  A1B9H 30 
A1B9H H6  H6  H 0 1 N N N N N N 132.089 149.714 162.486 8.857  -2.085 0.508  H6  A1B9H 31 
A1B9H H7  H7  H 0 1 N N N N N N 129.634 149.724 165.286 6.568  -2.701 -0.005 H7  A1B9H 32 
A1B9H H8  H8  H 0 1 N N N N N N 127.991 151.495 165.721 4.207  -2.006 -0.003 H8  A1B9H 33 
A1B9H H9  H9  H 0 1 N N N N N N 129.342 155.312 164.433 2.500  -1.181 0.889  H9  A1B9H 34 
A1B9H H10 H10 H 0 1 N N N N N N 128.402 155.258 165.963 2.500  -1.179 -0.891 H10 A1B9H 35 
A1B9H H11 H11 H 0 1 N N N N N N 125.127 159.044 164.578 -2.713 -1.906 -0.001 H11 A1B9H 36 
A1B9H H12 H12 H 0 1 N N N N N N 123.346 160.601 164.253 -5.382 2.150  0.006  H12 A1B9H 37 
A1B9H H13 H13 H 0 1 N N N N N N 121.482 162.178 163.932 -7.826 1.878  0.005  H13 A1B9H 38 
A1B9H H14 H14 H 0 1 N N N N N N 124.235 165.080 162.371 -7.366 -2.367 -0.011 H14 A1B9H 39 
A1B9H H15 H15 H 0 1 N N N N N N 126.081 163.487 162.703 -4.920 -2.109 -0.010 H15 A1B9H 40 
A1B9H H16 H16 H 0 1 N N N N N N 129.928 153.907 162.771 5.422  2.092  0.001  H16 A1B9H 41 
A1B9H H17 H17 H 0 1 N N N N N N 128.819 157.968 165.057 0.011  -1.704 -0.001 H17 A1B9H 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 
A1B9H C25 C24 SING N N 1  
A1B9H C19 C20 DOUB Y N 2  
A1B9H C19 C17 SING Y N 3  
A1B9H F18 C17 SING N N 4  
A1B9H C20 C14 SING Y N 5  
A1B9H C24 C23 DOUB Y N 6  
A1B9H C24 C02 SING Y N 7  
A1B9H C17 C16 DOUB Y N 8  
A1B9H C23 C05 SING Y N 9  
A1B9H N21 O22 SING Y N 10 
A1B9H N21 C13 DOUB Y N 11 
A1B9H C14 C13 SING N N 12 
A1B9H C14 C15 DOUB Y N 13 
A1B9H C01 C02 SING N N 14 
A1B9H C16 C15 SING Y N 15 
A1B9H O22 C11 SING Y N 16 
A1B9H C13 C12 SING Y N 17 
A1B9H C02 C03 DOUB Y N 18 
A1B9H O09 C08 DOUB N N 19 
A1B9H C11 C12 DOUB Y N 20 
A1B9H C11 N10 SING N N 21 
A1B9H C05 O06 SING N N 22 
A1B9H C05 C04 DOUB Y N 23 
A1B9H C08 N10 SING N N 24 
A1B9H C08 C07 SING N N 25 
A1B9H O06 C07 SING N N 26 
A1B9H C03 C04 SING Y N 27 
A1B9H C25 H1  SING N N 28 
A1B9H C25 H2  SING N N 29 
A1B9H C25 H3  SING N N 30 
A1B9H C01 H4  SING N N 31 
A1B9H C01 H5  SING N N 32 
A1B9H C01 H6  SING N N 33 
A1B9H C03 H7  SING N N 34 
A1B9H C04 H8  SING N N 35 
A1B9H C07 H9  SING N N 36 
A1B9H C07 H10 SING N N 37 
A1B9H C12 H11 SING N N 38 
A1B9H C15 H12 SING N N 39 
A1B9H C16 H13 SING N N 40 
A1B9H C19 H14 SING N N 41 
A1B9H C20 H15 SING N N 42 
A1B9H C23 H16 SING N N 43 
A1B9H N10 H17 SING N N 44 
# 
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 
A1B9H SMILES           ACDLabs              14.52   "Cc1cc(ccc1C)OCC(=O)Nc1cc(no1)c1ccc(F)cc1"                                                                                     
A1B9H InChI            InChI                1.06    "InChI=1S/C19H17FN2O3/c1-12-3-8-16(9-13(12)2)24-11-18(23)21-19-10-17(22-25-19)14-4-6-15(20)7-5-14/h3-10H,11H2,1-2H3,(H,21,23)" 
A1B9H InChIKey         InChI                1.06    MVPTZZZADWKBAN-UHFFFAOYSA-N                                                                                                    
A1B9H SMILES_CANONICAL CACTVS               3.385   "Cc1ccc(OCC(=O)Nc2onc(c2)c3ccc(F)cc3)cc1C"                                                                                     
A1B9H SMILES           CACTVS               3.385   "Cc1ccc(OCC(=O)Nc2onc(c2)c3ccc(F)cc3)cc1C"                                                                                     
A1B9H SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1C)OCC(=O)Nc2cc(no2)c3ccc(cc3)F"                                                                                     
A1B9H SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1C)OCC(=O)Nc2cc(no2)c3ccc(cc3)F"                                                                                     
# 
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 
A1B9H "SYSTEMATIC NAME" ACDLabs              14.52   "2-(3,4-dimethylphenoxy)-N-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]acetamide"     
A1B9H "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(3,4-dimethylphenoxy)-~{N}-[3-(4-fluorophenyl)-1,2-oxazol-5-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 
A1B9H "Create component" 2025-04-11 RCSB 
A1B9H "Initial release"  2025-04-23 RCSB 
# 
