data_A1L1X
# 
_chem_comp.id                                    A1L1X 
_chem_comp.name                                  "2-[2-ethyl-4-(methoxymethyl)-1~{H}-imidazol-5-yl]-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H34 F N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-23 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                        559.628 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1X 
_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        8ZM8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L1X CAZ C1  C 0 1 N N N N N N -62.178 19.488 8.047  -2.006 2.102  2.204  CAZ A1L1X 1  
A1L1X CAX C2  C 0 1 Y N N N N N -61.804 20.128 9.229  -3.415 1.938  1.697  CAX A1L1X 2  
A1L1X CAW C3  C 0 1 Y N N N N N -62.763 20.860 9.912  -4.476 2.439  2.427  CAW A1L1X 3  
A1L1X CAV C4  C 0 1 Y N N N N N -62.434 21.509 11.095 -5.771 2.287  1.962  CAV A1L1X 4  
A1L1X FAY F1  F 0 1 N N N N N N -63.376 22.211 11.748 -6.807 2.778  2.677  FAY A1L1X 5  
A1L1X CAU C5  C 0 1 Y N N N N N -61.146 21.439 11.615 -6.006 1.633  0.764  CAU A1L1X 6  
A1L1X CAT C6  C 0 1 Y N N N N N -60.165 20.710 10.953 -4.948 1.131  0.032  CAT A1L1X 7  
A1L1X CBA C7  C 0 1 N N N N N N -58.876 20.666 11.503 -5.203 0.419  -1.272 CBA A1L1X 8  
A1L1X CAS C8  C 0 1 Y N N N N N -60.515 20.074 9.761  -3.649 1.287  0.494  CAS A1L1X 9  
A1L1X OAR O1  O 0 1 N N N N N N -59.575 19.336 9.132  -2.606 0.798  -0.229 OAR A1L1X 10 
A1L1X CAQ C9  C 0 1 Y N N N N N -58.784 19.840 8.168  -2.204 -0.476 0.014  CAQ A1L1X 11 
A1L1X CAP C10 C 0 1 Y N N N N N -58.692 21.193 7.918  -2.851 -1.239 0.974  CAP A1L1X 12 
A1L1X CAO C11 C 0 1 Y N N N N N -57.866 21.653 6.914  -2.440 -2.535 1.221  CAO A1L1X 13 
A1L1X CAN C12 C 0 1 Y N N N N N -57.121 20.758 6.163  -1.383 -3.080 0.512  CAN A1L1X 14 
A1L1X CBB C13 C 0 1 N N N N N N -56.322 21.252 5.127  -0.941 -4.492 0.793  CBB A1L1X 15 
A1L1X CBC C14 C 0 1 N N N N N N -55.446 22.417 5.589  -1.225 -4.835 2.256  CBC A1L1X 16 
A1L1X CBD C15 C 0 1 N N N N N N -57.250 21.727 3.998  -1.707 -5.457 -0.115 CBD A1L1X 17 
A1L1X OBE O2  O 0 1 N N N N N N -55.486 20.216 4.609  0.461  -4.612 0.539  OBE A1L1X 18 
A1L1X CAM C16 C 0 1 Y N N N N N -57.222 19.384 6.425  -0.731 -2.332 -0.447 CAM A1L1X 19 
A1L1X CAJ C17 C 0 1 Y N N N N N -58.040 18.901 7.448  -1.140 -1.026 -0.707 CAJ A1L1X 20 
A1L1X CAF C18 C 0 1 N N N N N N -58.159 17.509 7.701  -0.442 -0.218 -1.737 CAF A1L1X 21 
A1L1X CAE C19 C 0 1 N N N N N N -58.459 16.653 6.635  -1.035 0.006  -2.940 CAE A1L1X 22 
A1L1X NAD N1  N 0 1 N N N N N N -58.601 15.272 6.856  -0.435 0.741  -3.916 NAD A1L1X 23 
A1L1X CAL C20 C 0 1 N N N N N N -58.916 14.388 5.698  -1.128 0.945  -5.190 CAL A1L1X 24 
A1L1X CAC C21 C 0 1 N N N N N N -58.456 14.789 8.108  0.786  1.285  -3.731 CAC A1L1X 25 
A1L1X OAK O3  O 0 1 N N N N N N -58.599 13.583 8.318  1.311  1.941  -4.615 OAK A1L1X 26 
A1L1X CAB C22 C 0 1 Y N N N N N -58.174 15.625 9.121  1.469  1.077  -2.461 CAB A1L1X 27 
A1L1X CAI C23 C 0 1 Y N N N N N -57.992 15.376 10.424 2.752  1.488  -1.901 CAI A1L1X 28 
A1L1X CAA C24 C 0 1 Y N N N N N -58.029 16.950 8.923  0.839  0.323  -1.464 CAA A1L1X 29 
A1L1X OAG O4  O 0 1 Y N N N N N -57.754 17.496 10.140 1.658  0.283  -0.401 OAG A1L1X 30 
A1L1X CAH C25 C 0 1 Y N N N N N -57.741 16.521 11.048 2.798  0.962  -0.647 CAH A1L1X 31 
A1L1X CBF C26 C 0 1 Y N N N N N -57.487 16.709 12.362 3.914  1.119  0.299  CBF A1L1X 32 
A1L1X NBG N2  N 0 1 Y N N N N N -56.308 17.118 12.835 4.594  2.282  0.588  NBG A1L1X 33 
A1L1X CBH C27 C 0 1 Y N N N N N -56.446 17.188 14.150 5.537  1.973  1.506  CBH A1L1X 34 
A1L1X CBK C28 C 0 1 N N N N N N -55.376 17.639 15.130 6.518  2.943  2.113  CBK A1L1X 35 
A1L1X CBL C29 C 0 1 N N N N N N -54.739 18.949 14.617 6.406  2.893  3.638  CBL A1L1X 36 
A1L1X NBI N3  N 0 1 Y N N N N N -57.669 16.853 14.518 5.461  0.699  1.782  NBI A1L1X 37 
A1L1X CBJ C30 C 0 1 Y N N N N N -58.321 16.554 13.406 4.476  0.143  1.069  CBJ A1L1X 38 
A1L1X CBM C31 C 0 1 N N N N N N -59.813 16.134 13.414 4.063  -1.306 1.105  CBM A1L1X 39 
A1L1X OBN O5  O 0 1 N N N N N N -60.629 17.276 13.871 4.807  -2.038 0.129  OBN A1L1X 40 
A1L1X CBO C32 C 0 1 N N N N N N -61.958 17.458 13.316 4.490  -3.431 0.081  CBO A1L1X 41 
A1L1X H1  H1  H 0 1 N N N N N N -62.536 18.473 8.276  -1.592 3.038  1.827  H1  A1L1X 42 
A1L1X H2  H2  H 0 1 N N N N N N -62.982 20.059 7.560  -2.012 2.120  3.294  H2  A1L1X 43 
A1L1X H3  H3  H 0 1 N N N N N N -61.311 19.427 7.373  -1.395 1.269  1.857  H3  A1L1X 44 
A1L1X H4  H4  H 0 1 N N N N N N -63.768 20.926 9.523  -4.294 2.949  3.361  H4  A1L1X 45 
A1L1X H5  H5  H 0 1 N N N N N N -60.908 21.952 12.535 -7.016 1.515  0.402  H5  A1L1X 46 
A1L1X H6  H6  H 0 1 N N N N N N -58.280 21.503 11.110 -5.189 1.140  -2.089 H6  A1L1X 47 
A1L1X H7  H7  H 0 1 N N N N N N -58.942 20.746 12.598 -4.429 -0.330 -1.435 H7  A1L1X 48 
A1L1X H8  H8  H 0 1 N N N N N N -58.395 19.714 11.233 -6.178 -0.068 -1.235 H8  A1L1X 49 
A1L1X H9  H9  H 0 1 N N N N N N -59.266 21.892 8.508  -3.676 -0.819 1.530  H9  A1L1X 50 
A1L1X H10 H10 H 0 1 N N N N N N -57.800 22.712 6.713  -2.946 -3.126 1.970  H10 A1L1X 51 
A1L1X H11 H11 H 0 1 N N N N N N -54.781 22.078 6.397  -2.294 -4.745 2.450  H11 A1L1X 52 
A1L1X H12 H12 H 0 1 N N N N N N -54.841 22.778 4.744  -0.905 -5.857 2.459  H12 A1L1X 53 
A1L1X H13 H13 H 0 1 N N N N N N -56.085 23.233 5.958  -0.679 -4.148 2.903  H13 A1L1X 54 
A1L1X H14 H14 H 0 1 N N N N N N -57.905 22.527 4.373  -2.776 -5.366 0.078  H14 A1L1X 55 
A1L1X H15 H15 H 0 1 N N N N N N -56.645 22.110 3.163  -1.504 -5.213 -1.158 H15 A1L1X 56 
A1L1X H16 H16 H 0 1 N N N N N N -57.864 20.884 3.649  -1.386 -6.479 0.087  H16 A1L1X 57 
A1L1X H17 H17 H 0 1 N N N N N N -54.903 19.907 5.293  1.009  -4.028 1.081  H17 A1L1X 58 
A1L1X H18 H18 H 0 1 N N N N N N -56.657 18.687 5.824  0.094  -2.760 -0.998 H18 A1L1X 59 
A1L1X H19 H19 H 0 1 N N N N N N -58.582 17.055 5.640  -2.013 -0.412 -3.126 H19 A1L1X 60 
A1L1X H20 H20 H 0 1 N N N N N N -58.993 13.346 6.042  -1.736 1.848  -5.133 H20 A1L1X 61 
A1L1X H21 H21 H 0 1 N N N N N N -59.872 14.697 5.250  -0.395 1.051  -5.990 H21 A1L1X 62 
A1L1X H22 H22 H 0 1 N N N N N N -58.116 14.468 4.947  -1.770 0.088  -5.397 H22 A1L1X 63 
A1L1X H23 H23 H 0 1 N N N N N N -58.041 14.403 10.891 3.510  2.087  -2.383 H23 A1L1X 64 
A1L1X H24 H24 H 0 1 N N N N N N -55.487 17.329 12.304 4.428  3.158  0.204  H24 A1L1X 65 
A1L1X H25 H25 H 0 1 N N N N N N -55.830 17.812 16.117 7.530  2.671  1.814  H25 A1L1X 66 
A1L1X H26 H26 H 0 1 N N N N N N -54.602 16.862 15.214 6.294  3.951  1.766  H26 A1L1X 67 
A1L1X H27 H27 H 0 1 N N N N N N -53.963 19.281 15.323 6.630  1.884  3.986  H27 A1L1X 68 
A1L1X H28 H28 H 0 1 N N N N N N -54.286 18.774 13.630 7.115  3.594  4.078  H28 A1L1X 69 
A1L1X H29 H29 H 0 1 N N N N N N -55.514 19.725 14.533 5.394  3.164  3.938  H29 A1L1X 70 
A1L1X H31 H31 H 0 1 N N N N N N -60.120 15.844 12.398 4.261  -1.715 2.096  H31 A1L1X 71 
A1L1X H32 H32 H 0 1 N N N N N N -59.953 15.283 14.097 2.998  -1.386 0.885  H32 A1L1X 72 
A1L1X H33 H33 H 0 1 N N N N N N -62.423 18.349 13.762 4.697  -3.884 1.051  H33 A1L1X 73 
A1L1X H34 H34 H 0 1 N N N N N N -61.885 17.589 12.226 3.434  -3.555 -0.160 H34 A1L1X 74 
A1L1X H35 H35 H 0 1 N N N N N N -62.572 16.573 13.539 5.097  -3.915 -0.684 H35 A1L1X 75 
# 
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 
A1L1X CBD CBB SING N N 1  
A1L1X OBE CBB SING N N 2  
A1L1X CBB CBC SING N N 3  
A1L1X CBB CAN SING N N 4  
A1L1X CAL NAD SING N N 5  
A1L1X CAN CAM DOUB Y N 6  
A1L1X CAN CAO SING Y N 7  
A1L1X CAM CAJ SING Y N 8  
A1L1X CAE NAD SING N N 9  
A1L1X CAE CAF DOUB N N 10 
A1L1X NAD CAC SING N N 11 
A1L1X CAO CAP DOUB Y N 12 
A1L1X CAJ CAF SING N N 13 
A1L1X CAJ CAQ DOUB Y N 14 
A1L1X CAF CAA SING N N 15 
A1L1X CAP CAQ SING Y N 16 
A1L1X CAZ CAX SING N N 17 
A1L1X CAC OAK DOUB N N 18 
A1L1X CAC CAB SING N N 19 
A1L1X CAQ OAR SING N N 20 
A1L1X CAA CAB DOUB Y N 21 
A1L1X CAA OAG SING Y N 22 
A1L1X CAB CAI SING Y N 23 
A1L1X OAR CAS SING N N 24 
A1L1X CAX CAS DOUB Y N 25 
A1L1X CAX CAW SING Y N 26 
A1L1X CAS CAT SING Y N 27 
A1L1X CAW CAV DOUB Y N 28 
A1L1X OAG CAH SING Y N 29 
A1L1X CAI CAH DOUB Y N 30 
A1L1X CAT CBA SING N N 31 
A1L1X CAT CAU DOUB Y N 32 
A1L1X CAH CBF SING N N 33 
A1L1X CAV CAU SING Y N 34 
A1L1X CAV FAY SING N N 35 
A1L1X CBF NBG SING Y N 36 
A1L1X CBF CBJ DOUB Y N 37 
A1L1X NBG CBH SING Y N 38 
A1L1X CBO OBN SING N N 39 
A1L1X CBJ CBM SING N N 40 
A1L1X CBJ NBI SING Y N 41 
A1L1X CBM OBN SING N N 42 
A1L1X CBH NBI DOUB Y N 43 
A1L1X CBH CBK SING N N 44 
A1L1X CBL CBK SING N N 45 
A1L1X CAZ H1  SING N N 46 
A1L1X CAZ H2  SING N N 47 
A1L1X CAZ H3  SING N N 48 
A1L1X CAW H4  SING N N 49 
A1L1X CAU H5  SING N N 50 
A1L1X CBA H6  SING N N 51 
A1L1X CBA H7  SING N N 52 
A1L1X CBA H8  SING N N 53 
A1L1X CAP H9  SING N N 54 
A1L1X CAO H10 SING N N 55 
A1L1X CBC H11 SING N N 56 
A1L1X CBC H12 SING N N 57 
A1L1X CBC H13 SING N N 58 
A1L1X CBD H14 SING N N 59 
A1L1X CBD H15 SING N N 60 
A1L1X CBD H16 SING N N 61 
A1L1X OBE H17 SING N N 62 
A1L1X CAM H18 SING N N 63 
A1L1X CAE H19 SING N N 64 
A1L1X CAL H20 SING N N 65 
A1L1X CAL H21 SING N N 66 
A1L1X CAL H22 SING N N 67 
A1L1X CAI H23 SING N N 68 
A1L1X NBG H24 SING N N 69 
A1L1X CBK H25 SING N N 70 
A1L1X CBK H26 SING N N 71 
A1L1X CBL H27 SING N N 72 
A1L1X CBL H28 SING N N 73 
A1L1X CBL H29 SING N N 74 
A1L1X CBM H31 SING N N 75 
A1L1X CBM H32 SING N N 76 
A1L1X CBO H33 SING N N 77 
A1L1X CBO H34 SING N N 78 
A1L1X CBO H35 SING N N 79 
# 
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 
A1L1X InChI            InChI                1.06  "InChI=1S/C32H34FN3O5/c1-8-27-34-24(16-39-7)28(35-27)26-14-22-30(41-26)23(15-36(6)31(22)37)21-13-19(32(4,5)38)9-10-25(21)40-29-17(2)11-20(33)12-18(29)3/h9-15,38H,8,16H2,1-7H3,(H,34,35)" 
A1L1X InChIKey         InChI                1.06  FGMZZPSGWQQHGY-UHFFFAOYSA-N                                                                                                                                                               
A1L1X SMILES_CANONICAL CACTVS               3.385 "CCc1[nH]c(c(COC)n1)c2oc3c(c2)C(=O)N(C)C=C3c4cc(ccc4Oc5c(C)cc(F)cc5C)C(C)(C)O"                                                                                                            
A1L1X SMILES           CACTVS               3.385 "CCc1[nH]c(c(COC)n1)c2oc3c(c2)C(=O)N(C)C=C3c4cc(ccc4Oc5c(C)cc(F)cc5C)C(C)(C)O"                                                                                                            
A1L1X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1[nH]c(c(n1)COC)c2cc3c(o2)C(=CN(C3=O)C)c4cc(ccc4Oc5c(cc(cc5C)F)C)C(C)(C)O"                                                                                                            
A1L1X SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1[nH]c(c(n1)COC)c2cc3c(o2)C(=CN(C3=O)C)c4cc(ccc4Oc5c(cc(cc5C)F)C)C(C)(C)O"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1L1X 
_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-[2-ethyl-4-(methoxymethyl)-1~{H}-imidazol-5-yl]-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-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 
A1L1X "Create component" 2024-05-23 PDBJ 
A1L1X "Initial release"  2024-12-11 RCSB 
# 
