data_A1L12
# 
_chem_comp.id                                    A1L12 
_chem_comp.name                                  "2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H44 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                     2024-05-24 
_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                        649.793 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L12 
_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        8ZMQ 
_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 
A1L12 CBN C1  C 0 1 N N N N N N 23.792 -17.129 27.419 23.792 -17.129 27.419 CBN A1L12 1  
A1L12 CBO C2  C 0 1 N N N N N N 23.846 -16.563 25.937 23.846 -16.563 25.937 CBO A1L12 2  
A1L12 CBV C3  C 0 1 N N N N N N 24.736 -17.530 25.076 24.736 -17.530 25.076 CBV A1L12 3  
A1L12 CBP C4  C 0 1 N N N N N N 24.459 -15.108 26.010 24.459 -15.108 26.010 CBP A1L12 4  
A1L12 CBQ C5  C 0 1 N N N N N N 25.643 -15.697 26.587 25.643 -15.697 26.587 CBQ A1L12 5  
A1L12 CBU C6  C 0 1 N N N N N N 25.849 -15.661 28.009 25.849 -15.661 28.009 CBU A1L12 6  
A1L12 CBR C7  C 0 1 N N N N N N 26.738 -15.968 25.701 26.738 -15.968 25.701 CBR A1L12 7  
A1L12 CBS C8  C 0 1 N N N N N N 26.216 -17.446 25.628 26.216 -17.446 25.628 CBS A1L12 8  
A1L12 CBT C9  C 0 1 N N N N N N 26.159 -18.014 27.081 26.159 -18.014 27.081 CBT A1L12 9  
A1L12 CBM C10 C 0 1 N N N N N N 25.240 -17.131 28.020 25.240 -17.131 28.020 CBM A1L12 10 
A1L12 CBH C11 C 0 1 Y N N N N N 25.321 -17.826 29.369 25.321 -17.826 29.369 CBH A1L12 11 
A1L12 NBG N1  N 0 1 Y N N N N N 25.880 -17.332 30.474 25.880 -17.332 30.474 NBG A1L12 12 
A1L12 NBI N2  N 0 1 Y N N N N N 24.894 -19.061 29.580 24.894 -19.061 29.580 NBI A1L12 13 
A1L12 CBJ C12 C 0 1 Y N N N N N 25.158 -19.321 30.857 25.158 -19.321 30.857 CBJ A1L12 14 
A1L12 CBK C13 C 0 1 N N N N N N 24.806 -20.637 31.528 24.806 -20.637 31.528 CBK A1L12 15 
A1L12 CBL C14 C 0 1 N N N N N N 23.688 -21.361 30.772 23.688 -21.361 30.772 CBL A1L12 16 
A1L12 CBF C15 C 0 1 Y N N N N N 25.777 -18.272 31.413 25.777 -18.272 31.413 CBF A1L12 17 
A1L12 CAH C16 C 0 1 Y N N N N N 26.239 -18.133 32.672 26.239 -18.133 32.672 CAH A1L12 18 
A1L12 CAI C17 C 0 1 Y N N N N N 27.116 -17.199 33.085 27.116 -17.199 33.085 CAI A1L12 19 
A1L12 OAG O1  O 0 1 Y N N N N N 25.922 -18.919 33.692 25.922 -18.919 33.692 OAG A1L12 20 
A1L12 CAA C18 C 0 1 Y N N N N N 26.634 -18.429 34.810 26.634 -18.429 34.810 CAA A1L12 21 
A1L12 CAB C19 C 0 1 Y N N N N N 27.353 -17.363 34.391 27.353 -17.363 34.391 CAB A1L12 22 
A1L12 CAC C20 C 0 1 N N N N N N 28.145 -16.682 35.237 28.145 -16.682 35.237 CAC A1L12 23 
A1L12 OAK O2  O 0 1 N N N N N N 28.814 -15.716 34.874 28.814 -15.716 34.874 OAK A1L12 24 
A1L12 NAD N3  N 0 1 N N N N N N 28.221 -17.048 36.520 28.221 -17.048 36.520 NAD A1L12 25 
A1L12 CAJ C21 C 0 1 N N N N N N 29.081 -16.293 37.444 29.081 -16.293 37.444 CAJ A1L12 26 
A1L12 CAE C22 C 0 1 N N N N N N 27.473 -18.143 36.978 27.473 -18.143 36.978 CAE A1L12 27 
A1L12 CAF C23 C 0 1 N N N N N N 26.659 -18.842 36.091 26.659 -18.842 36.091 CAF A1L12 28 
A1L12 CAL C24 C 0 1 Y N N N N N 25.916 -19.968 36.544 25.916 -19.968 36.544 CAL A1L12 29 
A1L12 CAM C25 C 0 1 Y N N N N N 26.596 -21.041 37.163 26.596 -21.041 37.163 CAM A1L12 30 
A1L12 CAN C26 C 0 1 Y N N N N N 25.939 -22.194 37.636 25.939 -22.194 37.636 CAN A1L12 31 
A1L12 CAR C27 C 0 1 N N N N N N 26.653 -23.284 38.257 26.653 -23.284 38.257 CAR A1L12 32 
A1L12 CAS C28 C 0 1 N N N N N N 26.258 -24.628 37.618 26.258 -24.628 37.618 CAS A1L12 33 
A1L12 CAT C29 C 0 1 N N N N N N 26.391 -23.373 39.768 26.391 -23.373 39.768 CAT A1L12 34 
A1L12 OAU O3  O 0 1 N N N N N N 28.079 -23.141 38.078 28.079 -23.141 38.078 OAU A1L12 35 
A1L12 CAO C30 C 0 1 Y N N N N N 24.551 -22.253 37.459 24.551 -22.253 37.459 CAO A1L12 36 
A1L12 CAP C31 C 0 1 Y N N N N N 23.848 -21.202 36.849 23.848 -21.202 36.849 CAP A1L12 37 
A1L12 CAQ C32 C 0 1 Y N N N N N 24.519 -20.061 36.396 24.519 -20.061 36.396 CAQ A1L12 38 
A1L12 OAV O4  O 0 1 N N N N N N 23.917 -18.998 35.777 23.917 -18.998 35.777 OAV A1L12 39 
A1L12 CAW C33 C 0 1 Y N N N N N 22.597 -18.723 35.937 22.597 -18.723 35.937 CAW A1L12 40 
A1L12 CAX C34 C 0 1 Y N N N N N 22.210 -17.888 36.983 22.210 -17.888 36.983 CAX A1L12 41 
A1L12 CBD C35 C 0 1 N N N N N N 23.131 -17.355 37.874 23.131 -17.355 37.874 CBD A1L12 42 
A1L12 CAY C36 C 0 1 Y N N N N N 20.861 -17.608 37.128 20.861 -17.608 37.128 CAY A1L12 43 
A1L12 CAZ C37 C 0 1 Y N N N N N 19.942 -18.159 36.224 19.942 -18.159 36.224 CAZ A1L12 44 
A1L12 FBC F1  F 0 1 N N N N N N 18.695 -17.893 36.341 18.695 -17.893 36.341 FBC A1L12 45 
A1L12 CBA C38 C 0 1 Y N N N N N 20.346 -18.968 35.173 20.346 -18.968 35.173 CBA A1L12 46 
A1L12 CBB C39 C 0 1 Y N N N N N 21.691 -19.262 35.022 21.691 -19.262 35.022 CBB A1L12 47 
A1L12 CBE C40 C 0 1 N N N N N N 22.098 -20.085 33.971 22.098 -20.085 33.971 CBE A1L12 48 
A1L12 H1  H1  H 0 1 N N N N N N 23.139 -16.492 28.033 23.139 -16.492 28.033 H1  A1L12 49 
A1L12 H2  H2  H 0 1 N N N N N N 23.397 -18.155 27.407 23.397 -18.155 27.407 H2  A1L12 50 
A1L12 H3  H3  H 0 1 N N N N N N 22.829 -16.518 25.520 22.829 -16.518 25.520 H3  A1L12 51 
A1L12 H4  H4  H 0 1 N N N N N N 24.712 -17.220 24.021 24.712 -17.220 24.021 H4  A1L12 52 
A1L12 H5  H5  H 0 1 N N N N N N 24.362 -18.561 25.164 24.362 -18.561 25.164 H5  A1L12 53 
A1L12 H6  H6  H 0 1 N N N N N N 24.616 -14.628 25.033 24.616 -14.628 25.033 H6  A1L12 54 
A1L12 H7  H7  H 0 1 N N N N N N 23.920 -14.417 26.675 23.920 -14.417 26.676 H7  A1L12 55 
A1L12 H8  H8  H 0 1 N N N N N N 25.253 -16.725 26.574 25.253 -16.726 26.574 H8  A1L12 56 
A1L12 H9  H9  H 0 1 N N N N N N 26.900 -15.591 28.325 26.900 -15.591 28.325 H9  A1L12 57 
A1L12 H10 H10 H 0 1 N N N N N N 25.254 -14.907 28.546 25.254 -14.907 28.546 H10 A1L12 58 
A1L12 H11 H11 H 0 1 N N N N N N 27.734 -15.854 26.153 27.734 -15.854 26.153 H11 A1L12 59 
A1L12 H12 H12 H 0 1 N N N N N N 26.704 -15.421 24.747 26.704 -15.421 24.747 H12 A1L12 60 
A1L12 H13 H13 H 0 1 N N N N N N 26.886 -18.056 25.005 26.886 -18.056 25.005 H13 A1L12 61 
A1L12 H14 H14 H 0 1 N N N N N N 25.756 -19.037 27.048 25.756 -19.037 27.048 H14 A1L12 62 
A1L12 H15 H15 H 0 1 N N N N N N 27.178 -18.034 27.496 27.177 -18.034 27.496 H15 A1L12 63 
A1L12 H16 H16 H 0 1 N N N N N N 26.297 -16.429 30.578 26.297 -16.429 30.578 H16 A1L12 64 
A1L12 H18 H18 H 0 1 N N N N N N 24.473 -20.437 32.557 24.473 -20.437 32.557 H18 A1L12 65 
A1L12 H19 H19 H 0 1 N N N N N N 25.699 -21.279 31.550 25.699 -21.279 31.550 H19 A1L12 66 
A1L12 H20 H20 H 0 1 N N N N N N 23.455 -22.308 31.280 23.455 -22.309 31.280 H20 A1L12 67 
A1L12 H21 H21 H 0 1 N N N N N N 22.790 -20.726 30.750 22.790 -20.726 30.750 H21 A1L12 68 
A1L12 H22 H22 H 0 1 N N N N N N 24.016 -21.568 29.743 24.016 -21.568 29.743 H22 A1L12 69 
A1L12 H23 H23 H 0 1 N N N N N N 27.558 -16.437 32.460 27.559 -16.437 32.460 H23 A1L12 70 
A1L12 H24 H24 H 0 1 N N N N N N 29.017 -16.735 38.449 29.017 -16.735 38.449 H24 A1L12 71 
A1L12 H25 H25 H 0 1 N N N N N N 30.122 -16.333 37.091 30.122 -16.333 37.091 H25 A1L12 72 
A1L12 H26 H26 H 0 1 N N N N N N 28.747 -15.246 37.483 28.747 -15.246 37.483 H26 A1L12 73 
A1L12 H27 H27 H 0 1 N N N N N N 27.528 -18.442 38.014 27.528 -18.442 38.014 H27 A1L12 74 
A1L12 H28 H28 H 0 1 N N N N N N 27.668 -20.974 37.279 27.668 -20.974 37.279 H28 A1L12 75 
A1L12 H29 H29 H 0 1 N N N N N N 26.813 -25.443 38.105 26.813 -25.443 38.105 H29 A1L12 76 
A1L12 H30 H30 H 0 1 N N N N N N 25.178 -24.792 37.747 25.178 -24.792 37.747 H30 A1L12 77 
A1L12 H31 H31 H 0 1 N N N N N N 26.501 -24.609 36.545 26.501 -24.609 36.545 H31 A1L12 78 
A1L12 H32 H32 H 0 1 N N N N N N 26.667 -22.421 40.245 26.667 -22.421 40.245 H32 A1L12 79 
A1L12 H33 H33 H 0 1 N N N N N N 25.324 -23.575 39.944 25.324 -23.575 39.944 H33 A1L12 80 
A1L12 H34 H34 H 0 1 N N N N N N 26.994 -24.187 40.197 26.994 -24.187 40.197 H34 A1L12 81 
A1L12 H35 H35 H 0 1 N N N N N N 28.366 -22.320 38.460 28.366 -22.320 38.460 H35 A1L12 82 
A1L12 H36 H36 H 0 1 N N N N N N 24.011 -23.124 37.799 24.011 -23.124 37.799 H36 A1L12 83 
A1L12 H37 H37 H 0 1 N N N N N N 22.777 -21.275 36.728 22.777 -21.275 36.728 H37 A1L12 84 
A1L12 H38 H38 H 0 1 N N N N N N 23.487 -16.385 37.498 23.487 -16.385 37.498 H38 A1L12 85 
A1L12 H39 H39 H 0 1 N N N N N N 22.653 -17.215 38.855 22.653 -17.215 38.855 H39 A1L12 86 
A1L12 H40 H40 H 0 1 N N N N N N 23.983 -18.043 37.976 23.983 -18.043 37.976 H40 A1L12 87 
A1L12 H41 H41 H 0 1 N N N N N N 20.520 -16.971 37.931 20.520 -16.971 37.931 H41 A1L12 88 
A1L12 H42 H42 H 0 1 N N N N N N 19.620 -19.365 34.479 19.619 -19.365 34.479 H42 A1L12 89 
A1L12 H43 H43 H 0 1 N N N N N N 22.320 -19.469 33.087 22.320 -19.469 33.087 H43 A1L12 90 
A1L12 H44 H44 H 0 1 N N N N N N 23.000 -20.639 34.268 23.000 -20.639 34.268 H44 A1L12 91 
A1L12 H45 H45 H 0 1 N N N N N N 21.294 -20.796 33.729 21.294 -20.796 33.729 H45 A1L12 92 
# 
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 
A1L12 CBV CBS SING N N 1  
A1L12 CBV CBO SING N N 2  
A1L12 CBS CBR SING N N 3  
A1L12 CBS CBT SING N N 4  
A1L12 CBR CBQ SING N N 5  
A1L12 CBO CBP SING N N 6  
A1L12 CBO CBN SING N N 7  
A1L12 CBP CBQ SING N N 8  
A1L12 CBQ CBU SING N N 9  
A1L12 CBT CBM SING N N 10 
A1L12 CBN CBM SING N N 11 
A1L12 CBU CBM SING N N 12 
A1L12 CBM CBH SING N N 13 
A1L12 CBH NBI DOUB Y N 14 
A1L12 CBH NBG SING Y N 15 
A1L12 NBI CBJ SING Y N 16 
A1L12 NBG CBF SING Y N 17 
A1L12 CBL CBK SING N N 18 
A1L12 CBJ CBF DOUB Y N 19 
A1L12 CBJ CBK SING N N 20 
A1L12 CBF CAH SING N N 21 
A1L12 CAH CAI DOUB Y N 22 
A1L12 CAH OAG SING Y N 23 
A1L12 CAI CAB SING Y N 24 
A1L12 OAG CAA SING Y N 25 
A1L12 CBE CBB SING N N 26 
A1L12 CAB CAA DOUB Y N 27 
A1L12 CAB CAC SING N N 28 
A1L12 CAA CAF SING N N 29 
A1L12 OAK CAC DOUB N N 30 
A1L12 CBB CBA DOUB Y N 31 
A1L12 CBB CAW SING Y N 32 
A1L12 CBA CAZ SING Y N 33 
A1L12 CAC NAD SING N N 34 
A1L12 OAV CAW SING N N 35 
A1L12 OAV CAQ SING N N 36 
A1L12 CAW CAX DOUB Y N 37 
A1L12 CAF CAL SING N N 38 
A1L12 CAF CAE DOUB N N 39 
A1L12 CAZ FBC SING N N 40 
A1L12 CAZ CAY DOUB Y N 41 
A1L12 CAQ CAL DOUB Y N 42 
A1L12 CAQ CAP SING Y N 43 
A1L12 NAD CAE SING N N 44 
A1L12 NAD CAJ SING N N 45 
A1L12 CAL CAM SING Y N 46 
A1L12 CAP CAO DOUB Y N 47 
A1L12 CAX CAY SING Y N 48 
A1L12 CAX CBD SING N N 49 
A1L12 CAM CAN DOUB Y N 50 
A1L12 CAO CAN SING Y N 51 
A1L12 CAS CAR SING N N 52 
A1L12 CAN CAR SING N N 53 
A1L12 OAU CAR SING N N 54 
A1L12 CAR CAT SING N N 55 
A1L12 CBN H1  SING N N 56 
A1L12 CBN H2  SING N N 57 
A1L12 CBO H3  SING N N 58 
A1L12 CBV H4  SING N N 59 
A1L12 CBV H5  SING N N 60 
A1L12 CBP H6  SING N N 61 
A1L12 CBP H7  SING N N 62 
A1L12 CBQ H8  SING N N 63 
A1L12 CBU H9  SING N N 64 
A1L12 CBU H10 SING N N 65 
A1L12 CBR H11 SING N N 66 
A1L12 CBR H12 SING N N 67 
A1L12 CBS H13 SING N N 68 
A1L12 CBT H14 SING N N 69 
A1L12 CBT H15 SING N N 70 
A1L12 NBG H16 SING N N 71 
A1L12 CBK H18 SING N N 72 
A1L12 CBK H19 SING N N 73 
A1L12 CBL H20 SING N N 74 
A1L12 CBL H21 SING N N 75 
A1L12 CBL H22 SING N N 76 
A1L12 CAI H23 SING N N 77 
A1L12 CAJ H24 SING N N 78 
A1L12 CAJ H25 SING N N 79 
A1L12 CAJ H26 SING N N 80 
A1L12 CAE H27 SING N N 81 
A1L12 CAM H28 SING N N 82 
A1L12 CAS H29 SING N N 83 
A1L12 CAS H30 SING N N 84 
A1L12 CAS H31 SING N N 85 
A1L12 CAT H32 SING N N 86 
A1L12 CAT H33 SING N N 87 
A1L12 CAT H34 SING N N 88 
A1L12 OAU H35 SING N N 89 
A1L12 CAO H36 SING N N 90 
A1L12 CAP H37 SING N N 91 
A1L12 CBD H38 SING N N 92 
A1L12 CBD H39 SING N N 93 
A1L12 CBD H40 SING N N 94 
A1L12 CAY H41 SING N N 95 
A1L12 CBA H42 SING N N 96 
A1L12 CBE H43 SING N N 97 
A1L12 CBE H44 SING N N 98 
A1L12 CBE H45 SING N N 99 
# 
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 
A1L12 InChI            InChI                1.06  "InChI=1S/C40H44FN3O4/c1-7-31-34(43-38(42-31)40-17-23-12-24(18-40)14-25(13-23)19-40)33-16-29-36(48-33)30(20-44(6)37(29)45)28-15-26(39(4,5)46)8-9-32(28)47-35-21(2)10-27(41)11-22(35)3/h8-11,15-16,20,23-25,46H,7,12-14,17-19H2,1-6H3,(H,42,43)/t23-,24-,25-,40-" 
A1L12 InChIKey         InChI                1.06  HZYKAGKNCZZUQL-PLKAPHTHSA-N                                                                                                                                                                                                                                      
A1L12 SMILES_CANONICAL CACTVS               3.385 "CCc1nc([nH]c1c2oc3c(c2)C(=O)N(C)C=C3c4cc(ccc4Oc5c(C)cc(F)cc5C)C(C)(C)O)C67CC8CC(CC(C8)C6)C7"                                                                                                                                                                    
A1L12 SMILES           CACTVS               3.385 "CCc1nc([nH]c1c2oc3c(c2)C(=O)N(C)C=C3c4cc(ccc4Oc5c(C)cc(F)cc5C)C(C)(C)O)C67CC8CC(CC(C8)C6)C7"                                                                                                                                                                    
A1L12 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c([nH]c(n1)C23CC4CC(C2)CC(C4)C3)c5cc6c(o5)C(=CN(C6=O)C)c7cc(ccc7Oc8c(cc(cc8C)F)C)C(C)(C)O"                                                                                                                                                                  
A1L12 SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c([nH]c(n1)C23CC4CC(C2)CC(C4)C3)c5cc6c(o5)C(=CN(C6=O)C)c7cc(ccc7Oc8c(cc(cc8C)F)C)C(C)(C)O"                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L12 
_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-(1-adamantyl)-4-ethyl-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 
A1L12 "Create component" 2024-05-24 PDBJ 
A1L12 "Initial release"  2024-12-11 RCSB 
# 
