data_A1ECS
# 
_chem_comp.id                                    A1ECS 
_chem_comp.name                                  PF-04418948 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 F N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-(4-fluorophenyl)carbonyl-3-[(6-methoxynaphthalen-2-yl)oxymethyl]azetidine-3-carboxylic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-01 
_chem_comp.pdbx_modified_date                    2025-11-17 
_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                        409.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ECS 
_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        9JRO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ECS C10 C1  C 0 1 Y N N N N N 116.423 125.901 154.539 1.737  -0.846 0.007  C10 A1ECS 1  
A1ECS C15 C2  C 0 1 N N N N N N 114.773 128.635 155.669 -1.632 -2.336 0.020  C15 A1ECS 2  
A1ECS C21 C3  C 0 1 Y N N N N N 112.541 130.213 152.267 -4.307 0.966  -0.486 C21 A1ECS 3  
A1ECS C22 C4  C 0 1 Y N N N N N 111.221 130.568 152.145 -4.968 1.996  -1.159 C22 A1ECS 4  
A1ECS C24 C5  C 0 1 Y N N N N N 111.073 129.179 150.209 -4.784 3.377  0.790  C24 A1ECS 5  
A1ECS C26 C6  C 0 1 Y N N N N N 113.124 129.347 151.363 -3.892 1.154  0.834  C26 A1ECS 6  
A1ECS C28 C7  C 0 1 N N N N N N 113.737 128.469 156.734 -1.280 -3.542 0.853  C28 A1ECS 7  
A1ECS C01 C8  C 0 1 N N N N N N 119.418 123.270 149.042 8.410  2.041  0.293  C01 A1ECS 8  
A1ECS C03 C9  C 0 1 Y N N N N N 118.098 122.889 150.938 6.264  1.220  -0.322 C03 A1ECS 9  
A1ECS C04 C10 C 0 1 Y N N N N N 118.313 124.213 151.256 5.286  0.977  -1.243 C04 A1ECS 10 
A1ECS C05 C11 C 0 1 Y N N N N N 117.667 124.769 152.362 4.088  0.365  -0.838 C05 A1ECS 11 
A1ECS C06 C12 C 0 1 Y N N N N N 116.829 124.016 153.128 3.914  0.008  0.523  C06 A1ECS 12 
A1ECS C07 C13 C 0 1 Y N N N N N 116.602 122.676 152.811 4.944  0.273  1.444  C07 A1ECS 13 
A1ECS C08 C14 C 0 1 Y N N N N N 117.240 122.120 151.712 6.091  0.867  1.020  C08 A1ECS 14 
A1ECS C09 C15 C 0 1 Y N N N N N 116.195 124.576 154.233 2.717  -0.604 0.928  C09 A1ECS 15 
A1ECS C11 C16 C 0 1 Y N N N N N 117.275 126.654 153.762 1.912  -0.497 -1.335 C11 A1ECS 16 
A1ECS C12 C17 C 0 1 Y N N N N N 117.903 126.102 152.673 3.060  0.097  -1.759 C12 A1ECS 17 
A1ECS C14 C18 C 0 1 N N N N N N 116.069 127.853 155.812 -0.408 -1.666 -0.607 C14 A1ECS 18 
A1ECS C16 C19 C 0 1 N N N N N N 114.211 128.453 154.348 -2.781 -2.585 -0.975 C16 A1ECS 19 
A1ECS C18 C20 C 0 1 N N N N N N 114.963 130.068 155.407 -2.585 -1.353 0.725  C18 A1ECS 20 
A1ECS C19 C21 C 0 1 N N N N N N 113.370 130.793 153.394 -4.053 -0.320 -1.167 C19 A1ECS 21 
A1ECS C23 C22 C 0 1 Y N N N N N 110.487 130.043 151.107 -5.203 3.194  -0.519 C23 A1ECS 22 
A1ECS C25 C23 C 0 1 Y N N N N N 112.389 128.819 150.328 -4.132 2.356  1.464  C25 A1ECS 23 
A1ECS F27 F1  F 0 1 N N N N N N 110.332 128.673 149.197 -5.017 4.553  1.413  F27 A1ECS 24 
A1ECS N17 N1  N 0 1 N N N N N N 114.081 129.914 154.259 -3.278 -1.253 -0.578 N17 A1ECS 25 
A1ECS O02 O1  O 0 1 N N N N N N 118.750 122.334 149.836 7.423  1.813  -0.715 O02 A1ECS 26 
A1ECS O13 O2  O 0 1 N N N N N N 115.791 126.494 155.634 0.579  -1.439 0.401  O13 A1ECS 27 
A1ECS O20 O3  O 0 1 N N N N N N 113.446 131.954 153.553 -4.543 -0.538 -2.258 O20 A1ECS 28 
A1ECS O29 O4  O 0 1 N N N N N N 113.959 128.944 157.869 -0.322 -3.454 1.789  O29 A1ECS 29 
A1ECS O30 O5  O 0 1 N N N N N N 112.646 127.895 156.484 -1.860 -4.587 0.679  O30 A1ECS 30 
A1ECS H1  H1  H 0 1 N N N N N N 110.767 131.247 152.851 -5.294 1.854  -2.178 H1  A1ECS 31 
A1ECS H2  H2  H 0 1 N N N N N N 114.166 129.082 151.470 -3.384 0.359  1.360  H2  A1ECS 32 
A1ECS H3  H3  H 0 1 N N N N N N 119.904 122.757 148.199 9.282  2.518  -0.154 H3  A1ECS 33 
A1ECS H4  H4  H 0 1 N N N N N N 118.696 124.005 148.657 7.996  2.690  1.065  H4  A1ECS 34 
A1ECS H5  H5  H 0 1 N N N N N N 120.180 123.785 149.645 8.703  1.090  0.736  H5  A1ECS 35 
A1ECS H6  H6  H 0 1 N N N N N N 118.976 124.816 150.654 5.431  1.256  -2.276 H6  A1ECS 36 
A1ECS H7  H7  H 0 1 N N N N N N 115.936 122.078 153.415 4.824  0.006  2.483  H7  A1ECS 37 
A1ECS H8  H8  H 0 1 N N N N N N 117.068 121.085 151.458 6.880  1.069  1.730  H8  A1ECS 38 
A1ECS H9  H9  H 0 1 N N N N N N 115.533 123.980 154.843 2.571  -0.881 1.962  H9  A1ECS 39 
A1ECS H10 H10 H 0 1 N N N N N N 117.451 127.690 154.012 1.125  -0.703 -2.045 H10 A1ECS 40 
A1ECS H11 H11 H 0 1 N N N N N N 118.571 126.696 152.067 3.180  0.364  -2.798 H11 A1ECS 41 
A1ECS H12 H12 H 0 1 N N N N N N 116.492 128.017 156.814 0.004  -2.314 -1.380 H12 A1ECS 42 
A1ECS H13 H13 H 0 1 N N N N N N 116.789 128.187 155.051 -0.702 -0.714 -1.049 H13 A1ECS 43 
A1ECS H14 H14 H 0 1 N N N N N N 113.256 127.907 154.329 -2.457 -2.641 -2.014 H14 A1ECS 44 
A1ECS H15 H15 H 0 1 N N N N N N 114.901 128.010 153.615 -3.440 -3.405 -0.689 H15 A1ECS 45 
A1ECS H16 H16 H 0 1 N N N N N N 115.995 130.355 155.157 -3.187 -1.811 1.509  H16 A1ECS 46 
A1ECS H17 H17 H 0 1 N N N N N N 114.578 130.733 156.194 -2.104 -0.428 1.042  H17 A1ECS 47 
A1ECS H18 H18 H 0 1 N N N N N N 109.446 130.310 150.996 -5.710 3.993  -1.039 H18 A1ECS 48 
A1ECS H19 H19 H 0 1 N N N N N N 112.840 128.135 149.624 -3.808 2.504  2.484  H19 A1ECS 49 
A1ECS H20 H20 H 0 1 N N N N N N 113.207 128.791 158.429 -0.131 -4.253 2.298  H20 A1ECS 50 
# 
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 
A1ECS C01 O02 SING N N 1  
A1ECS F27 C24 SING N N 2  
A1ECS O02 C03 SING N N 3  
A1ECS C24 C25 DOUB Y N 4  
A1ECS C24 C23 SING Y N 5  
A1ECS C25 C26 SING Y N 6  
A1ECS C03 C04 DOUB Y N 7  
A1ECS C03 C08 SING Y N 8  
A1ECS C23 C22 DOUB Y N 9  
A1ECS C04 C05 SING Y N 10 
A1ECS C26 C21 DOUB Y N 11 
A1ECS C08 C07 DOUB Y N 12 
A1ECS C22 C21 SING Y N 13 
A1ECS C21 C19 SING N N 14 
A1ECS C05 C12 DOUB Y N 15 
A1ECS C05 C06 SING Y N 16 
A1ECS C12 C11 SING Y N 17 
A1ECS C07 C06 SING Y N 18 
A1ECS C06 C09 DOUB Y N 19 
A1ECS C19 O20 DOUB N N 20 
A1ECS C19 N17 SING N N 21 
A1ECS C11 C10 DOUB Y N 22 
A1ECS C09 C10 SING Y N 23 
A1ECS N17 C16 SING N N 24 
A1ECS N17 C18 SING N N 25 
A1ECS C16 C15 SING N N 26 
A1ECS C10 O13 SING N N 27 
A1ECS C18 C15 SING N N 28 
A1ECS O13 C14 SING N N 29 
A1ECS C15 C14 SING N N 30 
A1ECS C15 C28 SING N N 31 
A1ECS O30 C28 DOUB N N 32 
A1ECS C28 O29 SING N N 33 
A1ECS C22 H1  SING N N 34 
A1ECS C26 H2  SING N N 35 
A1ECS C01 H3  SING N N 36 
A1ECS C01 H4  SING N N 37 
A1ECS C01 H5  SING N N 38 
A1ECS C04 H6  SING N N 39 
A1ECS C07 H7  SING N N 40 
A1ECS C08 H8  SING N N 41 
A1ECS C09 H9  SING N N 42 
A1ECS C11 H10 SING N N 43 
A1ECS C12 H11 SING N N 44 
A1ECS C14 H12 SING N N 45 
A1ECS C14 H13 SING N N 46 
A1ECS C16 H14 SING N N 47 
A1ECS C16 H15 SING N N 48 
A1ECS C18 H16 SING N N 49 
A1ECS C18 H17 SING N N 50 
A1ECS C23 H18 SING N N 51 
A1ECS C25 H19 SING N N 52 
A1ECS O29 H20 SING N N 53 
# 
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 
A1ECS InChI            InChI                1.06  "InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)" 
A1ECS InChIKey         InChI                1.06  LWJGMYMNSNVCEM-UHFFFAOYSA-N                                                                                                                      
A1ECS SMILES_CANONICAL CACTVS               3.385 "COc1ccc2cc(OCC3(CN(C3)C(=O)c4ccc(F)cc4)C(O)=O)ccc2c1"                                                                                           
A1ECS SMILES           CACTVS               3.385 "COc1ccc2cc(OCC3(CN(C3)C(=O)c4ccc(F)cc4)C(O)=O)ccc2c1"                                                                                           
A1ECS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2cc(ccc2c1)OCC3(CN(C3)C(=O)c4ccc(cc4)F)C(=O)O"                                                                                           
A1ECS SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2cc(ccc2c1)OCC3(CN(C3)C(=O)c4ccc(cc4)F)C(=O)O"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1ECS 
_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        "1-(4-fluorophenyl)carbonyl-3-[(6-methoxynaphthalen-2-yl)oxymethyl]azetidine-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ECS "Create component" 2024-10-01 PDBC 
A1ECS "Initial release"  2025-10-22 RCSB 
A1ECS "Modify name"      2025-11-17 PDBC 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ECS 
_pdbx_chem_comp_synonyms.name         "1-(4-fluorophenyl)carbonyl-3-[(6-methoxynaphthalen-2-yl)oxymethyl]azetidine-3-carboxylic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
