data_A1IWF
# 
_chem_comp.id                                    A1IWF 
_chem_comp.name                                  "(5~{S})-5-[[2,6-bis(fluoranyl)phenyl]methoxymethyl]-3-(2-fluorophenyl)-5-methyl-4~{H}-1,2-oxazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 F3 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        335.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWF 
_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        9HMT 
_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 
A1IWF C1  C1  C 0 1 N N N N N N -13.499 -19.259 -12.673 0.295  1.248  1.387  C1  A1IWF 1  
A1IWF F1  F1  F 0 1 N N N N N N -14.394 -14.343 -12.119 -4.510 2.276  0.489  F1  A1IWF 2  
A1IWF N1  N1  N 0 1 N N N N N N -15.360 -19.603 -15.515 2.207  -1.016 0.340  N1  A1IWF 3  
A1IWF O1  O1  O 0 1 N N N N N N -14.536 -16.477 -14.939 -1.821 0.394  -0.320 O1  A1IWF 4  
A1IWF C2  C2  C 0 1 N N S N N N -13.964 -18.583 -13.931 0.562  0.571  0.042  C2  A1IWF 5  
A1IWF O2  O2  O 0 1 N N N N N N -15.313 -19.099 -14.204 0.810  -0.839 0.215  O2  A1IWF 6  
A1IWF C3  C3  C 0 1 N N N N N N -14.094 -17.092 -13.741 -0.596 0.809  -0.928 C3  A1IWF 7  
A1IWF C4  C4  C 0 1 N N N N N N -14.539 -15.065 -14.861 -2.971 0.575  -1.147 C4  A1IWF 8  
A1IWF C5  C5  C 0 1 Y N N N N N -15.717 -14.580 -14.049 -4.199 0.106  -0.409 C5  A1IWF 9  
A1IWF C6  C6  C 0 1 Y N N N N N -15.600 -14.263 -12.691 -4.913 0.991  0.380  C6  A1IWF 10 
A1IWF C7  C7  C 0 1 Y N N N N N -16.665 -13.819 -11.951 -6.041 0.558  1.057  C7  A1IWF 11 
A1IWF C8  C8  C 0 1 Y N N N N N -17.908 -13.742 -12.526 -6.454 -0.756 0.946  C8  A1IWF 12 
A1IWF C9  C9  C 0 1 Y N N N N N -18.079 -14.046 -13.852 -5.741 -1.640 0.158  C9  A1IWF 13 
A1IWF C10 C10 C 0 1 Y N N N N N -16.994 -14.473 -14.592 -4.616 -1.209 -0.525 C10 A1IWF 14 
A1IWF C11 C11 C 0 1 N N N N N N -13.147 -18.983 -15.152 1.901  1.054  -0.565 C11 A1IWF 15 
A1IWF C12 C12 C 0 1 N N N N N N -14.205 -19.553 -16.050 2.881  0.002  -0.081 C12 A1IWF 16 
A1IWF C13 C13 C 0 1 Y N N N N N -13.950 -20.086 -17.391 4.352  0.122  -0.089 C13 A1IWF 17 
A1IWF C14 C14 C 0 1 Y N N N N N -12.668 -20.001 -17.948 4.959  1.282  -0.572 C14 A1IWF 18 
A1IWF C15 C15 C 0 1 Y N N N N N -12.408 -20.505 -19.217 6.334  1.387  -0.577 C15 A1IWF 19 
A1IWF C16 C16 C 0 1 Y N N N N N -13.421 -21.118 -19.942 7.114  0.347  -0.103 C16 A1IWF 20 
A1IWF C17 C17 C 0 1 Y N N N N N -14.711 -21.204 -19.397 6.522  -0.807 0.378  C17 A1IWF 21 
A1IWF C18 C18 C 0 1 Y N N N N N -14.949 -20.698 -18.141 5.145  -0.925 0.394  C18 A1IWF 22 
A1IWF F3  F2  F 0 1 N N N N N N -16.213 -20.809 -17.643 4.567  -2.049 0.869  F3  A1IWF 23 
A1IWF F2  F3  F 0 1 N N N N N N -17.166 -14.820 -15.902 -3.920 -2.074 -1.295 F2  A1IWF 24 
A1IWF H1  H1  H 0 1 N N N N N N -13.416 -20.342 -12.847 0.246  2.328  1.247  H1  A1IWF 25 
A1IWF H3  H2  H 0 1 N N N N N N -12.517 -18.858 -12.383 -0.652 0.891  1.792  H3  A1IWF 26 
A1IWF H2  H3  H 0 1 N N N N N N -14.224 -19.072 -11.867 1.100  1.009  2.082  H2  A1IWF 27 
A1IWF H4  H4  H 0 1 N N N N N N -14.821 -16.891 -12.941 -0.431 0.236  -1.840 H4  A1IWF 28 
A1IWF H5  H5  H 0 1 N N N N N N -13.115 -16.676 -13.460 -0.654 1.870  -1.172 H5  A1IWF 29 
A1IWF H7  H6  H 0 1 N N N N N N -13.607 -14.727 -14.384 -3.078 1.631  -1.395 H7  A1IWF 30 
A1IWF H6  H7  H 0 1 N N N N N N -14.603 -14.647 -15.876 -2.855 -0.004 -2.063 H6  A1IWF 31 
A1IWF H8  H8  H 0 1 N N N N N N -16.526 -13.531 -10.919 -6.598 1.249  1.673  H8  A1IWF 32 
A1IWF H9  H9  H 0 1 N N N N N N -18.757 -13.440 -11.931 -7.333 -1.092 1.474  H9  A1IWF 33 
A1IWF H10 H10 H 0 1 N N N N N N -19.051 -13.953 -14.313 -6.064 -2.667 0.072  H10 A1IWF 34 
A1IWF H12 H11 H 0 1 N N N N N N -12.658 -18.111 -15.611 1.852  1.064  -1.653 H12 A1IWF 35 
A1IWF H11 H12 H 0 1 N N N N N N -12.388 -19.737 -14.897 2.168  2.038  -0.179 H11 A1IWF 36 
A1IWF H13 H13 H 0 1 N N N N N N -11.871 -19.538 -17.385 4.353  2.095  -0.943 H13 A1IWF 37 
A1IWF H14 H14 H 0 1 N N N N N N -11.418 -20.420 -19.639 6.804  2.285  -0.951 H14 A1IWF 38 
A1IWF H15 H15 H 0 1 N N N N N N -13.217 -21.527 -20.921 8.190  0.436  -0.109 H15 A1IWF 39 
A1IWF H16 H16 H 0 1 N N N N N N -15.510 -21.664 -19.959 7.136  -1.615 0.746  H16 A1IWF 40 
# 
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 
A1IWF C1  C2  SING N N 1  
A1IWF C3  C2  SING N N 2  
A1IWF C2  C11 SING N N 3  
A1IWF C2  O2  SING N N 4  
A1IWF O1  C3  SING N N 5  
A1IWF C4  O1  SING N N 6  
A1IWF C5  C4  SING N N 7  
A1IWF C5  C6  DOUB Y N 8  
A1IWF C10 C5  SING Y N 9  
A1IWF F1  C6  SING N N 10 
A1IWF C6  C7  SING Y N 11 
A1IWF C7  C8  DOUB Y N 12 
A1IWF C8  C9  SING Y N 13 
A1IWF C9  C10 DOUB Y N 14 
A1IWF F2  C10 SING N N 15 
A1IWF C11 C12 SING N N 16 
A1IWF N1  C12 DOUB N N 17 
A1IWF C12 C13 SING N N 18 
A1IWF O2  N1  SING N N 19 
A1IWF C13 C14 DOUB Y N 20 
A1IWF C13 C18 SING Y N 21 
A1IWF C14 C15 SING Y N 22 
A1IWF C15 C16 DOUB Y N 23 
A1IWF C16 C17 SING Y N 24 
A1IWF C17 C18 DOUB Y N 25 
A1IWF C18 F3  SING N N 26 
A1IWF C1  H1  SING N N 27 
A1IWF C1  H3  SING N N 28 
A1IWF C1  H2  SING N N 29 
A1IWF C3  H4  SING N N 30 
A1IWF C3  H5  SING N N 31 
A1IWF C4  H7  SING N N 32 
A1IWF C4  H6  SING N N 33 
A1IWF C7  H8  SING N N 34 
A1IWF C8  H9  SING N N 35 
A1IWF C9  H10 SING N N 36 
A1IWF C11 H12 SING N N 37 
A1IWF C11 H11 SING N N 38 
A1IWF C14 H13 SING N N 39 
A1IWF C15 H14 SING N N 40 
A1IWF C16 H15 SING N N 41 
A1IWF C17 H16 SING N N 42 
# 
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 
A1IWF InChI            InChI                1.06  "InChI=1S/C18H16F3NO2/c1-18(11-23-10-13-15(20)7-4-8-16(13)21)9-17(22-24-18)12-5-2-3-6-14(12)19/h2-8H,9-11H2,1H3/t18-/m0/s1" 
A1IWF InChIKey         InChI                1.06  ZEFIDENJKVKCIX-SFHVURJKSA-N                                                                                                 
A1IWF SMILES_CANONICAL CACTVS               3.385 "C[C@@]1(COCc2c(F)cccc2F)CC(=NO1)c3ccccc3F"                                                                                 
A1IWF SMILES           CACTVS               3.385 "C[C]1(COCc2c(F)cccc2F)CC(=NO1)c3ccccc3F"                                                                                   
A1IWF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(CC(=NO1)c2ccccc2F)COCc3c(cccc3F)F"                                                                                  
A1IWF SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CC(=NO1)c2ccccc2F)COCc3c(cccc3F)F"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IWF 
_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        "(5~{S})-5-[[2,6-bis(fluoranyl)phenyl]methoxymethyl]-3-(2-fluorophenyl)-5-methyl-4~{H}-1,2-oxazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IWF "Create component" 2024-12-10 PDBE 
A1IWF "Initial release"  2025-05-14 RCSB 
# 
