data_A1L0Y
# 
_chem_comp.id                                    A1L0Y 
_chem_comp.name                                  "7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methyl-2-(2-phenyl-1H-imidazol-5-yl)furo[3,2-c]pyridin-4(5H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H30 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                     2024-04-19 
_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                        563.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0Y 
_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        8Z69 
_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 
A1L0Y CAZ C1  C 0 1 N N N N N N -42.694 -6.759  -7.884  -1.547 1.883  -2.435 CAZ A1L0Y 1  
A1L0Y CAX C2  C 0 1 Y N N N N N -41.536 -7.450  -7.498  -3.046 1.823  -2.289 CAX A1L0Y 2  
A1L0Y CAW C3  C 0 1 Y N N N N N -41.612 -8.841  -7.387  -3.844 2.711  -2.985 CAW A1L0Y 3  
A1L0Y CAV C4  C 0 1 Y N N N N N -40.497 -9.581  -7.036  -5.221 2.657  -2.851 CAV A1L0Y 4  
A1L0Y FAY F1  F 0 1 N N N N N N -40.591 -10.943 -6.942  -6.000 3.525  -3.532 FAY A1L0Y 5  
A1L0Y CAU C5  C 0 1 Y N N N N N -39.283 -8.942  -6.767  -5.800 1.713  -2.020 CAU A1L0Y 6  
A1L0Y CAT C6  C 0 1 Y N N N N N -39.184 -7.556  -6.841  -5.005 0.824  -1.323 CAT A1L0Y 7  
A1L0Y CBA C7  C 0 1 N N N N N N -37.924 -6.961  -6.574  -5.636 -0.203 -0.419 CBA A1L0Y 8  
A1L0Y CAS C8  C 0 1 Y N N N N N -40.305 -6.829  -7.235  -3.625 0.873  -1.460 CAS A1L0Y 9  
A1L0Y OAR O1  O 0 1 N N N N N N -40.205 -5.468  -7.308  -2.842 -0.004 -0.779 OAR A1L0Y 10 
A1L0Y CAQ C9  C 0 1 Y N N N N N -40.152 -4.755  -8.453  -2.416 0.351  0.461  CAQ A1L0Y 11 
A1L0Y CAP C10 C 0 1 Y N N N N N -40.229 -5.321  -9.743  -2.784 1.573  0.999  CAP A1L0Y 12 
A1L0Y CAO C11 C 0 1 Y N N N N N -40.143 -4.499  -10.849 -2.354 1.931  2.263  CAO A1L0Y 13 
A1L0Y CAN C12 C 0 1 Y N N N N N -40.027 -3.114  -10.758 -1.554 1.074  2.997  CAN A1L0Y 14 
A1L0Y CBB C13 C 0 1 N N N N N N -39.980 -2.344  -11.962 -1.090 1.474  4.374  CBB A1L0Y 15 
A1L0Y CBC C14 C 0 1 N N N N N N -41.300 -2.529  -12.787 -0.957 2.997  4.445  CBC A1L0Y 16 
A1L0Y CBD C15 C 0 1 N N N N N N -38.820 -2.788  -12.859 -2.110 1.003  5.413  CBD A1L0Y 17 
A1L0Y OBE O2  O 0 1 N N N N N N -39.896 -0.932  -11.749 0.177  0.872  4.643  OBE A1L0Y 18 
A1L0Y CAM C16 C 0 1 Y N N N N N -39.933 -2.577  -9.441  -1.180 -0.147 2.473  CAM A1L0Y 19 
A1L0Y CAJ C17 C 0 1 Y N N N N N -39.990 -3.372  -8.286  -1.607 -0.518 1.201  CAJ A1L0Y 20 
A1L0Y CAF C18 C 0 1 N N N N N N -39.883 -2.743  -6.987  -1.213 -1.831 0.635  CAF A1L0Y 21 
A1L0Y CAE C19 C 0 1 N N N N N N -38.728 -2.033  -6.662  -2.117 -2.845 0.578  CAE A1L0Y 22 
A1L0Y NAD N1  N 0 1 N N N N N N -38.635 -1.394  -5.398  -1.801 -4.066 0.068  NAD A1L0Y 23 
A1L0Y CAL C20 C 0 1 N N N N N N -37.408 -0.633  -5.085  -2.822 -5.117 0.035  CAL A1L0Y 24 
A1L0Y CAC C21 C 0 1 N N N N N N -39.676 -1.492  -4.524  -0.566 -4.328 -0.407 CAC A1L0Y 25 
A1L0Y OAK O3  O 0 1 N N N N N N -39.544 -0.898  -3.451  -0.299 -5.428 -0.861 OAK A1L0Y 26 
A1L0Y CAB C22 C 0 1 Y N N N N N -40.809 -2.184  -4.849  0.446  -3.278 -0.372 CAB A1L0Y 27 
A1L0Y CAI C23 C 0 1 Y N N N N N -41.990 -2.474  -4.195  1.801  -3.191 -0.768 CAI A1L0Y 28 
A1L0Y CAA C24 C 0 1 Y N N N N N -40.869 -2.795  -6.068  0.104  -2.025 0.150  CAA A1L0Y 29 
A1L0Y OAG O4  O 0 1 Y N N N N N -42.053 -3.416  -6.159  1.190  -1.239 0.067  OAG A1L0Y 30 
A1L0Y CAH C25 C 0 1 Y N N N N N -42.761 -3.216  -5.034  2.216  -1.930 -0.475 CAH A1L0Y 31 
A1L0Y CBF C26 C 0 1 Y N N N N N -43.985 -3.771  -4.877  3.564  -1.398 -0.722 CBF A1L0Y 32 
A1L0Y NBG N2  N 0 1 Y N N N N N -44.724 -3.798  -3.760  4.009  -0.122 -0.448 NBG A1L0Y 33 
A1L0Y CBJ C27 C 0 1 Y N N N N N -44.650 -4.438  -5.842  4.622  -2.073 -1.262 CBJ A1L0Y 34 
A1L0Y NBI N3  N 0 1 Y N N N N N -45.807 -4.876  -5.333  5.663  -1.242 -1.319 NBI A1L0Y 35 
A1L0Y CBH C28 C 0 1 Y N N N N N -45.847 -4.481  -4.054  5.318  -0.067 -0.837 CBH A1L0Y 36 
A1L0Y CBK C29 C 0 1 Y N N N N N -46.874 -4.734  -3.207  6.199  1.114  -0.734 CBK A1L0Y 37 
A1L0Y CBL C30 C 0 1 Y N N N N N -46.758 -4.498  -1.825  7.524  1.041  -1.168 CBL A1L0Y 38 
A1L0Y CBM C31 C 0 1 Y N N N N N -47.825 -4.772  -0.960  8.341  2.148  -1.068 CBM A1L0Y 39 
A1L0Y CBN C32 C 0 1 Y N N N N N -49.025 -5.285  -1.459  7.850  3.329  -0.540 CBN A1L0Y 40 
A1L0Y CBO C33 C 0 1 Y N N N N N -49.152 -5.530  -2.826  6.538  3.408  -0.108 CBO A1L0Y 41 
A1L0Y CBP C34 C 0 1 Y N N N N N -48.085 -5.260  -3.690  5.708  2.311  -0.206 CBP A1L0Y 42 
A1L0Y H1  H1  H 0 1 N N N N N N -43.269 -6.478  -6.989  -1.135 2.557  -1.685 H1  A1L0Y 43 
A1L0Y H2  H2  H 0 1 N N N N N N -42.412 -5.852  -8.439  -1.129 0.886  -2.296 H2  A1L0Y 44 
A1L0Y H3  H3  H 0 1 N N N N N N -43.309 -7.405  -8.527  -1.293 2.247  -3.431 H3  A1L0Y 45 
A1L0Y H4  H4  H 0 1 N N N N N N -42.549 -9.343  -7.577  -3.393 3.448  -3.633 H4  A1L0Y 46 
A1L0Y H5  H5  H 0 1 N N N N N N -38.416 -9.528  -6.500  -6.875 1.671  -1.917 H5  A1L0Y 47 
A1L0Y H6  H6  H 0 1 N N N N N N -37.855 -6.712  -5.505  -5.838 -1.112 -0.987 H6  A1L0Y 48 
A1L0Y H7  H7  H 0 1 N N N N N N -37.122 -7.666  -6.839  -4.957 -0.431 0.402  H7  A1L0Y 49 
A1L0Y H8  H8  H 0 1 N N N N N N -37.818 -6.044  -7.171  -6.571 0.190  -0.019 H8  A1L0Y 50 
A1L0Y H9  H9  H 0 1 N N N N N N -40.354 -6.387  -9.864  -3.408 2.247  0.430  H9  A1L0Y 51 
A1L0Y H10 H10 H 0 1 N N N N N N -40.167 -4.951  -11.830 -2.643 2.885  2.679  H10 A1L0Y 52 
A1L0Y H11 H11 H 0 1 N N N N N N -42.161 -2.220  -12.176 -0.231 3.333  3.705  H11 A1L0Y 53 
A1L0Y H12 H12 H 0 1 N N N N N N -41.254 -1.910  -13.695 -1.924 3.456  4.240  H12 A1L0Y 54 
A1L0Y H13 H13 H 0 1 N N N N N N -41.411 -3.587  -13.069 -0.622 3.286  5.441  H13 A1L0Y 55 
A1L0Y H14 H14 H 0 1 N N N N N N -37.871 -2.673  -12.315 -1.774 1.292  6.409  H14 A1L0Y 56 
A1L0Y H15 H15 H 0 1 N N N N N N -38.957 -3.843  -13.140 -3.077 1.462  5.207  H15 A1L0Y 57 
A1L0Y H16 H16 H 0 1 N N N N N N -38.800 -2.167  -13.767 -2.205 -0.082 5.362  H16 A1L0Y 58 
A1L0Y H17 H17 H 0 1 N N N N N N -40.614 -0.652  -11.193 0.168  -0.095 4.615  H17 A1L0Y 59 
A1L0Y H18 H18 H 0 1 N N N N N N -39.812 -1.510  -9.327  -0.555 -0.814 3.049  H18 A1L0Y 60 
A1L0Y H19 H19 H 0 1 N N N N N N -37.911 -1.970  -7.366  -3.117 -2.675 0.949  H19 A1L0Y 61 
A1L0Y H20 H20 H 0 1 N N N N N N -37.491 -0.202  -4.076  -3.367 -5.063 -0.907 H20 A1L0Y 62 
A1L0Y H21 H21 H 0 1 N N N N N N -36.539 -1.306  -5.126  -2.342 -6.092 0.123  H21 A1L0Y 63 
A1L0Y H22 H22 H 0 1 N N N N N N -37.281 0.175   -5.820  -3.514 -4.977 0.865  H22 A1L0Y 64 
A1L0Y H23 H23 H 0 1 N N N N N N -42.255 -2.166  -3.194  2.393  -3.976 -1.217 H23 A1L0Y 65 
A1L0Y H24 H24 H 0 1 N N N N N N -44.488 -3.390  -2.878  3.492  0.599  -0.056 H24 A1L0Y 66 
A1L0Y H25 H25 H 0 1 N N N N N N -44.307 -4.592  -6.854  4.616  -3.103 -1.588 H25 A1L0Y 67 
A1L0Y H27 H27 H 0 1 N N N N N N -45.836 -4.101  -1.427  7.908  0.120  -1.580 H27 A1L0Y 68 
A1L0Y H28 H28 H 0 1 N N N N N N -47.720 -4.586  0.099   9.366  2.093  -1.403 H28 A1L0Y 69 
A1L0Y H29 H29 H 0 1 N N N N N N -49.848 -5.490  -0.791  8.494  4.193  -0.465 H29 A1L0Y 70 
A1L0Y H30 H30 H 0 1 N N N N N N -50.076 -5.929  -3.219  6.161  4.333  0.304  H30 A1L0Y 71 
A1L0Y H31 H31 H 0 1 N N N N N N -48.194 -5.459  -4.746  4.683  2.375  0.127  H31 A1L0Y 72 
# 
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 
A1L0Y CBD CBB SING N N 1  
A1L0Y CBC CBB SING N N 2  
A1L0Y CBB OBE SING N N 3  
A1L0Y CBB CAN SING N N 4  
A1L0Y CAO CAN DOUB Y N 5  
A1L0Y CAO CAP SING Y N 6  
A1L0Y CAN CAM SING Y N 7  
A1L0Y CAP CAQ DOUB Y N 8  
A1L0Y CAM CAJ DOUB Y N 9  
A1L0Y CAQ CAJ SING Y N 10 
A1L0Y CAQ OAR SING N N 11 
A1L0Y CAJ CAF SING N N 12 
A1L0Y CAZ CAX SING N N 13 
A1L0Y CAX CAW DOUB Y N 14 
A1L0Y CAX CAS SING Y N 15 
A1L0Y CAW CAV SING Y N 16 
A1L0Y OAR CAS SING N N 17 
A1L0Y CAS CAT DOUB Y N 18 
A1L0Y CAV FAY SING N N 19 
A1L0Y CAV CAU DOUB Y N 20 
A1L0Y CAF CAE DOUB N N 21 
A1L0Y CAF CAA SING N N 22 
A1L0Y CAT CAU SING Y N 23 
A1L0Y CAT CBA SING N N 24 
A1L0Y CAE NAD SING N N 25 
A1L0Y OAG CAA SING Y N 26 
A1L0Y OAG CAH SING Y N 27 
A1L0Y CAA CAB DOUB Y N 28 
A1L0Y CBJ NBI SING Y N 29 
A1L0Y CBJ CBF DOUB Y N 30 
A1L0Y NAD CAL SING N N 31 
A1L0Y NAD CAC SING N N 32 
A1L0Y NBI CBH DOUB Y N 33 
A1L0Y CAH CBF SING N N 34 
A1L0Y CAH CAI DOUB Y N 35 
A1L0Y CBF NBG SING Y N 36 
A1L0Y CAB CAC SING N N 37 
A1L0Y CAB CAI SING Y N 38 
A1L0Y CAC OAK DOUB N N 39 
A1L0Y CBH NBG SING Y N 40 
A1L0Y CBH CBK SING N N 41 
A1L0Y CBP CBK DOUB Y N 42 
A1L0Y CBP CBO SING Y N 43 
A1L0Y CBK CBL SING Y N 44 
A1L0Y CBO CBN DOUB Y N 45 
A1L0Y CBL CBM DOUB Y N 46 
A1L0Y CBN CBM SING Y N 47 
A1L0Y CAZ H1  SING N N 48 
A1L0Y CAZ H2  SING N N 49 
A1L0Y CAZ H3  SING N N 50 
A1L0Y CAW H4  SING N N 51 
A1L0Y CAU H5  SING N N 52 
A1L0Y CBA H6  SING N N 53 
A1L0Y CBA H7  SING N N 54 
A1L0Y CBA H8  SING N N 55 
A1L0Y CAP H9  SING N N 56 
A1L0Y CAO H10 SING N N 57 
A1L0Y CBC H11 SING N N 58 
A1L0Y CBC H12 SING N N 59 
A1L0Y CBC H13 SING N N 60 
A1L0Y CBD H14 SING N N 61 
A1L0Y CBD H15 SING N N 62 
A1L0Y CBD H16 SING N N 63 
A1L0Y OBE H17 SING N N 64 
A1L0Y CAM H18 SING N N 65 
A1L0Y CAE H19 SING N N 66 
A1L0Y CAL H20 SING N N 67 
A1L0Y CAL H21 SING N N 68 
A1L0Y CAL H22 SING N N 69 
A1L0Y CAI H23 SING N N 70 
A1L0Y NBG H24 SING N N 71 
A1L0Y CBJ H25 SING N N 72 
A1L0Y CBL H27 SING N N 73 
A1L0Y CBM H28 SING N N 74 
A1L0Y CBN H29 SING N N 75 
A1L0Y CBO H30 SING N N 76 
A1L0Y CBP H31 SING N N 77 
# 
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 
A1L0Y InChI            InChI                1.06  "InChI=1S/C34H30FN3O4/c1-19-13-23(35)14-20(2)30(19)41-28-12-11-22(34(3,4)40)15-24(28)26-18-38(5)33(39)25-16-29(42-31(25)26)27-17-36-32(37-27)21-9-7-6-8-10-21/h6-18,40H,1-5H3,(H,36,37)" 
A1L0Y InChIKey         InChI                1.06  VUSLJIDUEUBGQH-UHFFFAOYSA-N                                                                                                                                                              
A1L0Y SMILES_CANONICAL CACTVS               3.385 "CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)c4ccccc4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O"                                                                                                            
A1L0Y SMILES           CACTVS               3.385 "CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)c4ccccc4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O"                                                                                                            
A1L0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5cnc([nH]5)c6ccccc6)C)C(C)(C)O)C)F"                                                                                                          
A1L0Y SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5cnc([nH]5)c6ccccc6)C)C(C)(C)O)C)F"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L0Y 
_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        "7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-2-(2-phenyl-1~{H}-imidazol-5-yl)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 
A1L0Y "Create component" 2024-04-19 PDBJ 
A1L0Y "Initial release"  2024-12-11 RCSB 
# 
