data_A1L3S
# 
_chem_comp.id                                    A1L3S 
_chem_comp.name                                  "(3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H29 F3 N4 O3" 
_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                    2024-10-11 
_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                        538.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3S 
_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        9J6O 
_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 
A1L3S CBG C1  C 0 1 N N N N N N -1.977 -17.839 24.026 -0.230 -2.862 1.547  CBG A1L3S 1  
A1L3S CBH C2  C 0 1 N N N N N N -1.821 -19.309 23.933 -0.646 -4.271 1.974  CBH A1L3S 2  
A1L3S CBI C3  C 0 1 N N N N N N -3.255 -19.853 23.873 0.186  -5.302 1.210  CBI A1L3S 3  
A1L3S OBL O1  O 0 1 N N N N N N -3.244 -21.279 23.668 -0.202 -6.618 1.609  OBL A1L3S 4  
A1L3S CBM C4  C 0 1 N N N N N N -2.750 -21.662 22.372 0.850  -7.582 1.535  CBM A1L3S 5  
A1L3S CBJ C5  C 0 1 N N N N N N -3.978 -19.548 25.180 -0.048 -5.135 -0.293 CBJ A1L3S 6  
A1L3S CBK C6  C 0 1 N N N N N N -4.057 -18.048 25.375 0.368  -3.726 -0.720 CBK A1L3S 7  
A1L3S CAQ C7  C 0 1 N N N N N N -2.644 -17.465 25.336 -0.465 -2.694 0.044  CAQ A1L3S 8  
A1L3S NAP N1  N 0 1 Y N N N N N -2.584 -15.966 25.527 -0.066 -1.345 -0.365 NAP A1L3S 9  
A1L3S CAK C8  C 0 1 Y N N N N N -3.250 -15.004 24.857 1.195  -0.794 -0.249 CAK A1L3S 10 
A1L3S CAL C9  C 0 1 Y N N N N N -4.153 -15.057 23.863 2.408  -1.259 0.241  CAL A1L3S 11 
A1L3S CAM C10 C 0 1 Y N N N N N -4.719 -13.899 23.331 3.517  -0.444 0.219  CAM A1L3S 12 
A1L3S CAH C11 C 0 1 Y N N N N N -4.335 -12.657 23.824 3.431  0.852  -0.296 CAH A1L3S 13 
A1L3S CAA C12 C 0 1 Y N N N N N -4.875 -11.519 23.331 4.634  1.722  -0.315 CAA A1L3S 14 
A1L3S CAE C13 C 0 1 Y N N N N N -5.428 -10.552 24.072 5.790  1.548  -1.020 CAE A1L3S 15 
A1L3S CAG C14 C 0 1 N N N N N N -5.547 -10.526 25.599 6.116  0.413  -1.957 CAG A1L3S 16 
A1L3S OAD O2  O 0 1 Y N N N N N -5.893 -9.547  23.255 6.578  2.588  -0.713 OAD A1L3S 17 
A1L3S NAC N2  N 0 1 Y N N N N N -5.588 -9.958  21.935 6.044  3.340  0.068  NAC A1L3S 18 
A1L3S CAB C15 C 0 1 Y N N N N N -4.987 -11.144 22.037 4.852  2.937  0.393  CAB A1L3S 19 
A1L3S CAF C16 C 0 1 N N N N N N -4.509 -11.913 20.804 3.895  3.616  1.339  CAF A1L3S 20 
A1L3S CAI C17 C 0 1 Y N N N N N -3.388 -12.657 24.859 2.226  1.329  -0.790 CAI A1L3S 21 
A1L3S CAJ C18 C 0 1 Y N N N N N -2.874 -13.806 25.343 1.097  0.508  -0.770 CAJ A1L3S 22 
A1L3S NAN N3  N 0 1 Y N N N N N -1.974 -14.024 26.304 -0.190 0.680  -1.167 NAN A1L3S 23 
A1L3S CAO C19 C 0 1 Y N N N N N -1.801 -15.343 26.411 -0.868 -0.406 -0.935 CAO A1L3S 24 
A1L3S CAR C20 C 0 1 N N S N N N -0.903 -15.970 27.313 -2.330 -0.595 -1.248 CAR A1L3S 25 
A1L3S CAV C21 C 0 1 N N N N N N -1.010 -15.408 28.716 -2.534 -0.761 -2.770 CAV A1L3S 26 
A1L3S CAU C22 C 0 1 N N S N N N 0.259  -14.591 28.883 -3.883 -0.038 -2.989 CAU A1L3S 27 
A1L3S FBF F1  F 0 1 N N N N N N -0.070 -13.150 28.805 -3.883 0.640  -4.212 FBF A1L3S 28 
A1L3S CAT C23 C 0 1 N N N N N N 1.117  -14.945 27.835 -3.971 0.940  -1.838 CAT A1L3S 29 
A1L3S OAW O3  O 0 1 N N N N N N 2.281  -14.561 27.753 -4.728 1.886  -1.787 OAW A1L3S 30 
A1L3S NAS N4  N 0 1 N N N N N N 0.552  -15.715 26.912 -3.087 0.608  -0.881 NAS A1L3S 31 
A1L3S CAX C24 C 0 1 Y N N N N N 1.163  -16.138 25.798 -2.912 1.318  0.313  CAX A1L3S 32 
A1L3S CBC C25 C 0 1 Y N N N N N 1.616  -15.197 24.873 -3.580 2.519  0.512  CBC A1L3S 33 
A1L3S CBB C26 C 0 1 Y N N N N N 2.243  -15.603 23.698 -3.405 3.219  1.692  CBB A1L3S 34 
A1L3S FBE F2  F 0 1 N N N N N N 2.678  -14.683 22.809 -4.055 4.387  1.887  FBE A1L3S 35 
A1L3S CBA C27 C 0 1 Y N N N N N 2.415  -16.956 23.436 -2.562 2.721  2.675  CBA A1L3S 36 
A1L3S FBD F3  F 0 1 N N N N N N 3.016  -17.338 22.296 -2.392 3.406  3.827  FBD A1L3S 37 
A1L3S CAZ C28 C 0 1 Y N N N N N 1.960  -17.903 24.350 -1.896 1.525  2.476  CAZ A1L3S 38 
A1L3S CAY C29 C 0 1 Y N N N N N 1.338  -17.495 25.532 -2.073 0.820  1.301  CAY A1L3S 39 
A1L3S H1  H1  H 0 1 N N N N N N -0.986 -17.364 23.974 -0.823 -2.127 2.091  H1  A1L3S 40 
A1L3S H2  H2  H 0 1 N N N N N N -2.597 -17.486 23.189 0.827  -2.712 1.768  H2  A1L3S 41 
A1L3S H3  H3  H 0 1 N N N N N N -1.295 -19.699 24.817 -0.479 -4.390 3.045  H3  A1L3S 42 
A1L3S H4  H4  H 0 1 N N N N N N -1.264 -19.583 23.025 -1.703 -4.420 1.752  H4  A1L3S 43 
A1L3S H5  H5  H 0 1 N N N N N N -3.787 -19.358 23.048 1.243  -5.152 1.432  H5  A1L3S 44 
A1L3S H6  H6  H 0 1 N N N N N N -2.768 -22.758 22.281 1.669  -7.278 2.186  H6  A1L3S 45 
A1L3S H7  H7  H 0 1 N N N N N N -3.386 -21.219 21.592 0.474  -8.555 1.854  H7  A1L3S 46 
A1L3S H8  H8  H 0 1 N N N N N N -1.718 -21.301 22.252 1.208  -7.651 0.508  H8  A1L3S 47 
A1L3S H9  H9  H 0 1 N N N N N N -4.994 -19.967 25.143 0.545  -5.870 -0.837 H9  A1L3S 48 
A1L3S H10 H10 H 0 1 N N N N N N -3.426 -19.998 26.018 -1.105 -5.285 -0.514 H10 A1L3S 49 
A1L3S H11 H11 H 0 1 N N N N N N -4.662 -17.603 24.571 1.425  -3.576 -0.498 H11 A1L3S 50 
A1L3S H12 H12 H 0 1 N N N N N N -4.520 -17.827 26.348 0.201  -3.607 -1.790 H12 A1L3S 51 
A1L3S H13 H13 H 0 1 N N N N N N -2.069 -17.931 26.150 -1.521 -2.844 -0.178 H13 A1L3S 52 
A1L3S H14 H14 H 0 1 N N N N N N -4.447 -16.018 23.467 2.481  -2.260 0.641  H14 A1L3S 53 
A1L3S H15 H15 H 0 1 N N N N N N -5.452 -13.966 22.540 4.459  -0.809 0.601  H15 A1L3S 54 
A1L3S H16 H16 H 0 1 N N N N N N -6.050 -9.599  25.912 5.796  0.672  -2.967 H16 A1L3S 55 
A1L3S H17 H17 H 0 1 N N N N N N -6.134 -11.393 25.936 7.191  0.234  -1.951 H17 A1L3S 56 
A1L3S H18 H18 H 0 1 N N N N N N -4.543 -10.567 26.046 5.596  -0.488 -1.631 H18 A1L3S 57 
A1L3S H19 H19 H 0 1 N N N N N N -4.743 -11.336 19.898 3.270  4.316  0.783  H19 A1L3S 58 
A1L3S H20 H20 H 0 1 N N N N N N -3.422 -12.069 20.868 3.264  2.867  1.818  H20 A1L3S 59 
A1L3S H21 H21 H 0 1 N N N N N N -5.018 -12.887 20.760 4.457  4.157  2.099  H21 A1L3S 60 
A1L3S H22 H22 H 0 1 N N N N N N -3.063 -11.716 25.278 2.161  2.332  -1.187 H22 A1L3S 61 
A1L3S H23 H23 H 0 1 N N N N N N -1.081 -17.055 27.343 -2.720 -1.464 -0.718 H23 A1L3S 62 
A1L3S H24 H24 H 0 1 N N N N N N -1.901 -14.771 28.815 -1.734 -0.271 -3.326 H24 A1L3S 63 
A1L3S H25 H25 H 0 1 N N N N N N -1.054 -16.218 29.459 -2.607 -1.814 -3.041 H25 A1L3S 64 
A1L3S H26 H26 H 0 1 N N N N N N 0.713  -14.818 29.859 -4.708 -0.750 -2.948 H26 A1L3S 65 
A1L3S H27 H27 H 0 1 N N N N N N 1.479  -14.144 25.070 -4.236 2.906  -0.254 H27 A1L3S 66 
A1L3S H28 H28 H 0 1 N N N N N N 2.088  -18.955 24.144 -1.240 1.139  3.243  H28 A1L3S 67 
A1L3S H29 H29 H 0 1 N N N N N N 0.992  -18.232 26.241 -1.553 -0.114 1.148  H29 A1L3S 68 
# 
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 
A1L3S CAF CAB SING N N 1  
A1L3S NAC CAB DOUB Y N 2  
A1L3S NAC OAD SING Y N 3  
A1L3S CAB CAA SING Y N 4  
A1L3S FBD CBA SING N N 5  
A1L3S CBM OBL SING N N 6  
A1L3S FBE CBB SING N N 7  
A1L3S OAD CAE SING Y N 8  
A1L3S CAM CAH DOUB Y N 9  
A1L3S CAM CAL SING Y N 10 
A1L3S CAA CAH SING N N 11 
A1L3S CAA CAE DOUB Y N 12 
A1L3S CBA CBB DOUB Y N 13 
A1L3S CBA CAZ SING Y N 14 
A1L3S OBL CBI SING N N 15 
A1L3S CBB CBC SING Y N 16 
A1L3S CAH CAI SING Y N 17 
A1L3S CAL CAK DOUB Y N 18 
A1L3S CBI CBH SING N N 19 
A1L3S CBI CBJ SING N N 20 
A1L3S CBH CBG SING N N 21 
A1L3S CBG CAQ SING N N 22 
A1L3S CAE CAG SING N N 23 
A1L3S CAZ CAY DOUB Y N 24 
A1L3S CAK CAJ SING Y N 25 
A1L3S CAK NAP SING Y N 26 
A1L3S CAI CAJ DOUB Y N 27 
A1L3S CBC CAX DOUB Y N 28 
A1L3S CBJ CBK SING N N 29 
A1L3S CAQ CBK SING N N 30 
A1L3S CAQ NAP SING N N 31 
A1L3S CAJ NAN SING Y N 32 
A1L3S NAP CAO SING Y N 33 
A1L3S CAY CAX SING Y N 34 
A1L3S CAX NAS SING N N 35 
A1L3S NAN CAO DOUB Y N 36 
A1L3S CAO CAR SING N N 37 
A1L3S NAS CAR SING N N 38 
A1L3S NAS CAT SING N N 39 
A1L3S CAR CAV SING N N 40 
A1L3S OAW CAT DOUB N N 41 
A1L3S CAT CAU SING N N 42 
A1L3S CAV CAU SING N N 43 
A1L3S FBF CAU SING N N 44 
A1L3S CBG H1  SING N N 45 
A1L3S CBG H2  SING N N 46 
A1L3S CBH H3  SING N N 47 
A1L3S CBH H4  SING N N 48 
A1L3S CBI H5  SING N N 49 
A1L3S CBM H6  SING N N 50 
A1L3S CBM H7  SING N N 51 
A1L3S CBM H8  SING N N 52 
A1L3S CBJ H9  SING N N 53 
A1L3S CBJ H10 SING N N 54 
A1L3S CBK H11 SING N N 55 
A1L3S CBK H12 SING N N 56 
A1L3S CAQ H13 SING N N 57 
A1L3S CAL H14 SING N N 58 
A1L3S CAM H15 SING N N 59 
A1L3S CAG H16 SING N N 60 
A1L3S CAG H17 SING N N 61 
A1L3S CAG H18 SING N N 62 
A1L3S CAF H19 SING N N 63 
A1L3S CAF H20 SING N N 64 
A1L3S CAF H21 SING N N 65 
A1L3S CAI H22 SING N N 66 
A1L3S CAR H23 SING N N 67 
A1L3S CAV H24 SING N N 68 
A1L3S CAV H25 SING N N 69 
A1L3S CAU H26 SING N N 70 
A1L3S CBC H27 SING N N 71 
A1L3S CAZ H28 SING N N 72 
A1L3S CAY H29 SING N N 73 
# 
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 
A1L3S InChI            InChI                1.06  "InChI=1S/C29H29F3N4O3/c1-15-27(16(2)39-34-15)17-4-11-25-24(12-17)33-28(35(25)18-5-8-20(38-3)9-6-18)26-14-23(32)29(37)36(26)19-7-10-21(30)22(31)13-19/h4,7,10-13,18,20,23,26H,5-6,8-9,14H2,1-3H3/t18-,20-,23-,26-/m0/s1" 
A1L3S InChIKey         InChI                1.06  JLOJBSFFOSCKTK-BYHUZDBLSA-N                                                                                                                                                                                              
A1L3S SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5C[C@H](F)C(=O)N5c6ccc(F)c(F)c6"                                                                                                                                 
A1L3S SMILES           CACTVS               3.385 "CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5C[CH](F)C(=O)N5c6ccc(F)c(F)c6"                                                                                                                                       
A1L3S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5C[C@@H](C(=O)N5c6ccc(c(c6)F)F)F"                                                                                                                                       
A1L3S SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CC(C(=O)N5c6ccc(c(c6)F)F)F"                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L3S 
_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        "(3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-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 
A1L3S "Create component" 2024-08-19 PDBJ 
A1L3S "Initial release"  2024-10-16 RCSB 
# 
