data_A1L0P
# 
_chem_comp.id                                    A1L0P 
_chem_comp.name                                  PSFL1191 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-17 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        379.449 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0P 
_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        8Z1D 
_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 
A1L0P C8  C1  C 0 1 N N S N N N 109.170 113.080 133.367 0.601  -0.606 -0.656 C8  A1L0P 1  
A1L0P C5  C2  C 0 1 Y N N N N N 109.759 111.265 131.720 2.773  -1.485 0.292  C5  A1L0P 2  
A1L0P C6  C3  C 0 1 Y N N N N N 109.487 110.390 130.649 4.145  -1.385 0.519  C6  A1L0P 3  
A1L0P C2  C4  C 0 1 Y N N N N N 107.320 111.317 130.534 4.104  0.718  -0.688 C2  A1L0P 4  
A1L0P C4  C5  C 0 1 Y N N N N N 108.844 112.147 132.199 2.085  -0.516 -0.403 C4  A1L0P 5  
A1L0P C1  C6  C 0 1 Y N N N N N 108.241 110.456 130.083 4.802  -0.271 0.021  C1  A1L0P 6  
A1L0P O1  O1  O 0 1 N N N N N N 107.708 109.716 129.022 6.105  0.082  0.093  O1  A1L0P 7  
A1L0P O2  O2  O 0 1 N N N N N N 106.143 111.169 129.776 4.974  1.686  -1.058 O2  A1L0P 8  
A1L0P C3  C7  C 0 1 Y N N N N N 107.579 112.169 131.577 2.741  0.609  -0.910 C3  A1L0P 9  
A1L0P O3  O3  O 0 1 N N N N N N 111.024 115.340 137.417 -4.198 -1.830 -0.321 O3  A1L0P 10 
A1L0P O4  O4  O 0 1 N N N N N N 110.181 118.078 137.313 -5.664 0.493  -0.452 O4  A1L0P 11 
A1L0P C7  C8  C 0 1 N N N N N N 106.333 109.998 129.028 6.143  1.487  -0.236 C7  A1L0P 12 
A1L0P C9  C9  C 0 1 N N N N N N 110.989 111.397 133.703 0.738  -2.896 0.110  C9  A1L0P 13 
A1L0P C10 C10 C 0 1 N N N N N N 111.042 111.138 132.246 2.068  -2.701 0.842  C10 A1L0P 14 
A1L0P C11 C11 C 0 1 N N R N N N 109.158 114.493 132.894 -0.031 0.747  -0.313 C11 A1L0P 15 
A1L0P C12 C12 C 0 1 Y N N N N N 109.450 115.433 134.081 -1.533 0.643  -0.353 C12 A1L0P 16 
A1L0P C13 C13 C 0 1 Y N N N N N 110.100 114.986 135.201 -2.174 -0.577 -0.322 C13 A1L0P 17 
A1L0P C14 C14 C 0 1 N N N N N N 110.566 113.522 135.281 -1.410 -1.872 -0.258 C14 A1L0P 18 
A1L0P C15 C15 C 0 1 Y N N N N N 109.030 116.766 134.024 -2.275 1.813  -0.421 C15 A1L0P 19 
A1L0P C16 C16 C 0 1 Y N N N N N 109.283 117.623 135.099 -3.654 1.768  -0.456 C16 A1L0P 20 
A1L0P C17 C17 C 0 1 Y N N N N N 109.942 117.177 136.234 -4.305 0.545  -0.421 C17 A1L0P 21 
A1L0P C18 C18 C 0 1 Y N N N N N 110.356 115.847 136.278 -3.563 -0.628 -0.355 C18 A1L0P 22 
A1L0P C19 C19 C 0 1 N N N N N N 109.177 119.053 137.493 -6.359 1.739  -0.522 C19 A1L0P 23 
A1L0P C20 C20 C 0 1 N N N N N N 112.237 115.954 137.761 -4.532 -2.351 0.967  C20 A1L0P 24 
A1L0P C21 C21 C 0 1 N N N N N N 110.203 114.675 131.778 0.411  1.171  1.089  C21 A1L0P 25 
A1L0P C22 C22 C 0 1 N N N N N N 109.490 114.876 130.441 -0.109 2.556  1.381  C22 A1L0P 26 
A1L0P C23 C23 C 0 1 N N N N N N 108.284 115.398 130.414 -0.832 2.771  2.452  C23 A1L0P 27 
A1L0P N1  N1  N 0 1 N N N N N N 110.526 112.785 133.999 -0.025 -1.640 0.175  N1  A1L0P 28 
A1L0P H1  H1  H 0 1 N N N N N N 108.394 112.956 134.136 0.425  -0.832 -1.708 H1  A1L0P 29 
A1L0P H2  H2  H 0 1 N N N N N N 110.231 109.695 130.289 4.678  -2.149 1.064  H2  A1L0P 30 
A1L0P H3  H3  H 0 1 N N N N N N 106.817 112.854 131.920 2.203  1.368  -1.457 H3  A1L0P 31 
A1L0P H4  H4  H 0 1 N N N N N N 105.977 110.149 127.998 6.082  2.092  0.669  H4  A1L0P 32 
A1L0P H5  H5  H 0 1 N N N N N N 105.781 109.165 129.489 7.048  1.724  -0.795 H5  A1L0P 33 
A1L0P H6  H6  H 0 1 N N N N N N 110.294 110.682 134.167 0.926  -3.156 -0.932 H6  A1L0P 34 
A1L0P H7  H7  H 0 1 N N N N N N 111.995 111.258 134.127 0.170  -3.694 0.588  H7  A1L0P 35 
A1L0P H8  H8  H 0 1 N N N N N N 111.416 110.120 132.065 2.695  -3.581 0.696  H8  A1L0P 36 
A1L0P H9  H9  H 0 1 N N N N N N 111.712 111.866 131.765 1.881  -2.562 1.907  H9  A1L0P 37 
A1L0P H10 H10 H 0 1 N N N N N N 108.164 114.734 132.490 0.299  1.493  -1.036 H10 A1L0P 38 
A1L0P H11 H11 H 0 1 N N N N N N 109.919 112.996 135.998 -1.900 -2.542 0.449  H11 A1L0P 39 
A1L0P H12 H12 H 0 1 N N N N N N 111.603 113.513 135.648 -1.404 -2.335 -1.245 H12 A1L0P 40 
A1L0P H13 H13 H 0 1 N N N N N N 108.511 117.133 133.151 -1.770 2.767  -0.447 H13 A1L0P 41 
A1L0P H14 H14 H 0 1 N N N N N N 108.959 118.652 135.044 -4.225 2.683  -0.510 H14 A1L0P 42 
A1L0P H15 H15 H 0 1 N N N N N N 109.442 119.701 138.342 -7.433 1.555  -0.540 H15 A1L0P 43 
A1L0P H16 H16 H 0 1 N N N N N N 109.089 119.662 136.581 -6.109 2.344  0.350  H16 A1L0P 44 
A1L0P H17 H17 H 0 1 N N N N N N 108.217 118.557 137.697 -6.065 2.270  -1.428 H17 A1L0P 45 
A1L0P H18 H18 H 0 1 N N N N N N 112.652 115.471 138.658 -3.622 -2.484 1.553  H18 A1L0P 46 
A1L0P H19 H19 H 0 1 N N N N N N 112.948 115.853 136.928 -5.196 -1.655 1.480  H19 A1L0P 47 
A1L0P H20 H20 H 0 1 N N N N N N 112.063 117.020 137.967 -5.033 -3.312 0.852  H20 A1L0P 48 
A1L0P H21 H21 H 0 1 N N N N N N 110.840 113.780 131.723 0.012  0.471  1.823  H21 A1L0P 49 
A1L0P H22 H22 H 0 1 N N N N N N 110.825 115.555 131.998 1.499  1.173  1.141  H22 A1L0P 50 
A1L0P H23 H23 H 0 1 N N N N N N 109.976 114.590 129.520 0.116  3.370  0.708  H23 A1L0P 51 
A1L0P H24 H24 H 0 1 N N N N N N 107.778 115.541 129.470 -1.204 3.763  2.661  H24 A1L0P 52 
A1L0P H25 H25 H 0 1 N N N N N N 107.799 115.684 131.335 -1.056 1.957  3.125  H25 A1L0P 53 
# 
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 
A1L0P O1  C7  SING N N 1  
A1L0P O1  C1  SING N N 2  
A1L0P C7  O2  SING N N 3  
A1L0P O2  C2  SING N N 4  
A1L0P C1  C2  DOUB Y N 5  
A1L0P C1  C6  SING Y N 6  
A1L0P C23 C22 DOUB N N 7  
A1L0P C22 C21 SING N N 8  
A1L0P C2  C3  SING Y N 9  
A1L0P C6  C5  DOUB Y N 10 
A1L0P C3  C4  DOUB Y N 11 
A1L0P C5  C4  SING Y N 12 
A1L0P C5  C10 SING N N 13 
A1L0P C21 C11 SING N N 14 
A1L0P C4  C8  SING N N 15 
A1L0P C10 C9  SING N N 16 
A1L0P C11 C8  SING N N 17 
A1L0P C11 C12 SING N N 18 
A1L0P C8  N1  SING N N 19 
A1L0P C9  N1  SING N N 20 
A1L0P N1  C14 SING N N 21 
A1L0P C15 C12 SING Y N 22 
A1L0P C15 C16 DOUB Y N 23 
A1L0P C12 C13 DOUB Y N 24 
A1L0P C16 C17 SING Y N 25 
A1L0P C13 C14 SING N N 26 
A1L0P C13 C18 SING Y N 27 
A1L0P C17 C18 DOUB Y N 28 
A1L0P C17 O4  SING N N 29 
A1L0P C18 O3  SING N N 30 
A1L0P O4  C19 SING N N 31 
A1L0P O3  C20 SING N N 32 
A1L0P C8  H1  SING N N 33 
A1L0P C6  H2  SING N N 34 
A1L0P C3  H3  SING N N 35 
A1L0P C7  H4  SING N N 36 
A1L0P C7  H5  SING N N 37 
A1L0P C9  H6  SING N N 38 
A1L0P C9  H7  SING N N 39 
A1L0P C10 H8  SING N N 40 
A1L0P C10 H9  SING N N 41 
A1L0P C11 H10 SING N N 42 
A1L0P C14 H11 SING N N 43 
A1L0P C14 H12 SING N N 44 
A1L0P C15 H13 SING N N 45 
A1L0P C16 H14 SING N N 46 
A1L0P C19 H15 SING N N 47 
A1L0P C19 H16 SING N N 48 
A1L0P C19 H17 SING N N 49 
A1L0P C20 H18 SING N N 50 
A1L0P C20 H19 SING N N 51 
A1L0P C20 H20 SING N N 52 
A1L0P C21 H21 SING N N 53 
A1L0P C21 H22 SING N N 54 
A1L0P C22 H23 SING N N 55 
A1L0P C23 H24 SING N N 56 
A1L0P C23 H25 SING N N 57 
# 
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 
A1L0P InChI            InChI                1.06  "InChI=1S/C23H25NO4/c1-4-5-16-15-6-7-19(25-2)23(26-3)18(15)12-24-9-8-14-10-20-21(28-13-27-20)11-17(14)22(16)24/h4,6-7,10-11,16,22H,1,5,8-9,12-13H2,2-3H3/t16-,22+/m1/s1" 
A1L0P InChIKey         InChI                1.06  GDEMFXCLPBLWJW-ZHRRBRCNSA-N                                                                                                                                              
A1L0P SMILES_CANONICAL CACTVS               3.385 "COc1ccc2[C@@H](CC=C)[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC"                                                                                                                  
A1L0P SMILES           CACTVS               3.385 "COc1ccc2[CH](CC=C)[CH]3N(CCc4cc5OCOc5cc34)Cc2c1OC"                                                                                                                      
A1L0P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1OC)CN3CCc4cc5c(cc4[C@@H]3[C@@H]2CC=C)OCO5"                                                                                                                  
A1L0P SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1OC)CN3CCc4cc5c(cc4C3C2CC=C)OCO5"                                                                                                                            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L0P "Create component" 2024-04-17 PDBJ 
A1L0P "Initial release"  2025-04-16 RCSB 
# 
