data_A1EKZ
# 
_chem_comp.id                                    A1EKZ 
_chem_comp.name                                  "(phenylmethyl) 1-but-3-enoxynaphthalene-2-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "benzyl 1-(but-3-en-1-yloxy)-2-naphthoate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-29 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        332.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EKZ 
_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        9LOW 
_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 
A1EKZ C13 C1  C 0 1 N N N N N N 3.937  0.972  9.068  2.529  3.366  0.398  C13 A1EKZ 1  
A1EKZ C12 C2  C 0 1 N N N N N N 2.902  0.923  7.948  2.259  2.008  -0.252 C12 A1EKZ 2  
A1EKZ C10 C3  C 0 1 Y N N N N N 0.985  0.598  9.388  1.811  -0.242 0.356  C10 A1EKZ 3  
A1EKZ C01 C4  C 0 1 Y N N N N N 2.155  -1.869 11.970 5.209  -1.655 0.125  C01 A1EKZ 4  
A1EKZ C02 C5  C 0 1 Y N N N N N 1.402  -1.478 13.078 4.929  -2.954 -0.290 C02 A1EKZ 5  
A1EKZ C03 C6  C 0 1 Y N N N N N 0.514  -0.415 12.963 3.646  -3.364 -0.493 C03 A1EKZ 6  
A1EKZ C04 C7  C 0 1 Y N N N N N 0.379  0.274  11.722 2.586  -2.468 -0.280 C04 A1EKZ 7  
A1EKZ C05 C8  C 0 1 Y N N N N N 1.113  -0.102 10.635 2.872  -1.146 0.142  C05 A1EKZ 8  
A1EKZ C06 C9  C 0 1 Y N N N N N 2.020  -1.198 10.758 4.206  -0.758 0.341  C06 A1EKZ 9  
A1EKZ C07 C10 C 0 1 Y N N N N N -0.533 1.362  11.624 1.250  -2.864 -0.482 C07 A1EKZ 10 
A1EKZ C08 C11 C 0 1 Y N N N N N -0.664 2.042  10.420 0.238  -1.986 -0.273 C08 A1EKZ 11 
A1EKZ C09 C12 C 0 1 Y N N N N N 0.075  1.663  9.297  0.500  -0.668 0.147  C09 A1EKZ 12 
A1EKZ C14 C13 C 0 1 N N N N N N 5.353  1.128  8.518  2.737  4.404  -0.675 C14 A1EKZ 13 
A1EKZ C15 C14 C 0 1 N N N N N N 6.097  2.138  8.918  2.006  5.491  -0.685 C15 A1EKZ 14 
A1EKZ C16 C15 C 0 1 N N N N N N -0.169 2.490  8.028  -0.616 0.266  0.368  C16 A1EKZ 15 
A1EKZ C19 C16 C 0 1 N N N N N N 0.725  3.462  6.021  -2.936 0.832  0.403  C19 A1EKZ 16 
A1EKZ C20 C17 C 0 1 Y N N N N N 1.290  4.662  6.787  -4.277 0.201  0.129  C20 A1EKZ 17 
A1EKZ C21 C18 C 0 1 Y N N N N N 0.471  5.726  7.134  -4.821 0.258  -1.140 C21 A1EKZ 18 
A1EKZ C22 C19 C 0 1 Y N N N N N 0.997  6.808  7.820  -6.051 -0.321 -1.392 C22 A1EKZ 19 
A1EKZ C23 C20 C 0 1 Y N N N N N 2.343  6.826  8.154  -6.736 -0.957 -0.374 C23 A1EKZ 20 
A1EKZ C24 C21 C 0 1 Y N N N N N 3.164  5.767  7.803  -6.192 -1.014 0.896  C24 A1EKZ 21 
A1EKZ C25 C22 C 0 1 Y N N N N N 2.637  4.685  7.117  -4.960 -0.440 1.146  C25 A1EKZ 22 
A1EKZ O11 O1  O 0 1 N N N N N N 1.755  0.176  8.288  2.062  1.024  0.766  O11 A1EKZ 23 
A1EKZ O17 O2  O 0 1 N N N N N N 0.596  2.344  6.860  -1.885 -0.142 0.167  O17 A1EKZ 24 
A1EKZ O18 O3  O 0 1 N N N N N N -1.053 3.276  8.052  -0.394 1.404  0.731  O18 A1EKZ 25 
A1EKZ H1  H1  H 0 1 N N N N N N 3.713  1.826  9.724  1.677  3.649  1.017  H1  A1EKZ 26 
A1EKZ H2  H2  H 0 1 N N N N N N 3.880  0.039  9.648  3.423  3.302  1.019  H2  A1EKZ 27 
A1EKZ H3  H3  H 0 1 N N N N N N 3.367  0.467  7.061  1.366  2.073  -0.872 H3  A1EKZ 28 
A1EKZ H4  H4  H 0 1 N N N N N N 2.593  1.952  7.712  3.111  1.725  -0.870 H4  A1EKZ 29 
A1EKZ H5  H5  H 0 1 N N N N N N 2.845  -2.695 12.053 6.234  -1.354 0.279  H5  A1EKZ 30 
A1EKZ H6  H6  H 0 1 N N N N N N 1.509  -1.998 14.019 5.741  -3.647 -0.454 H6  A1EKZ 31 
A1EKZ H7  H7  H 0 1 N N N N N N -0.075 -0.110 13.815 3.444  -4.375 -0.816 H7  A1EKZ 32 
A1EKZ H8  H8  H 0 1 N N N N N N 2.605  -1.508 9.905  4.437  0.247  0.663  H8  A1EKZ 33 
A1EKZ H9  H9  H 0 1 N N N N N N -1.120 1.657  12.481 1.030  -3.871 -0.805 H9  A1EKZ 34 
A1EKZ H10 H10 H 0 1 N N N N N N -1.347 2.876  10.351 -0.782 -2.301 -0.431 H10 A1EKZ 35 
A1EKZ H11 H11 H 0 1 N N N N N N 5.741  0.415  7.806  3.489  4.252  -1.435 H11 A1EKZ 36 
A1EKZ H12 H12 H 0 1 N N N N N N 7.100  2.256  8.534  2.155  6.234  -1.454 H12 A1EKZ 37 
A1EKZ H13 H13 H 0 1 N N N N N N 5.705  2.849  9.630  1.254  5.643  0.075  H13 A1EKZ 38 
A1EKZ H14 H14 H 0 1 N N N N N N -0.264 3.726  5.619  -2.794 1.687  -0.258 H14 A1EKZ 39 
A1EKZ H15 H15 H 0 1 N N N N N N 1.404  3.213  5.192  -2.896 1.165  1.440  H15 A1EKZ 40 
A1EKZ H16 H16 H 0 1 N N N N N N -0.576 5.711  6.870  -4.285 0.755  -1.936 H16 A1EKZ 41 
A1EKZ H17 H17 H 0 1 N N N N N N 0.360  7.636  8.094  -6.476 -0.276 -2.383 H17 A1EKZ 42 
A1EKZ H18 H18 H 0 1 N N N N N N 2.753  7.669  8.690  -7.697 -1.409 -0.570 H18 A1EKZ 43 
A1EKZ H19 H19 H 0 1 N N N N N N 4.212  5.785  8.063  -6.728 -1.511 1.691  H19 A1EKZ 44 
A1EKZ H20 H20 H 0 1 N N N N N N 3.275  3.859  6.839  -4.532 -0.488 2.137  H20 A1EKZ 45 
# 
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 
A1EKZ C19 C20 SING N N 1  
A1EKZ C19 O17 SING N N 2  
A1EKZ C20 C25 DOUB Y N 3  
A1EKZ C20 C21 SING Y N 4  
A1EKZ O17 C16 SING N N 5  
A1EKZ C25 C24 SING Y N 6  
A1EKZ C21 C22 DOUB Y N 7  
A1EKZ C24 C23 DOUB Y N 8  
A1EKZ C22 C23 SING Y N 9  
A1EKZ C12 O11 SING N N 10 
A1EKZ C12 C13 SING N N 11 
A1EKZ C16 O18 DOUB N N 12 
A1EKZ C16 C09 SING N N 13 
A1EKZ O11 C10 SING N N 14 
A1EKZ C14 C15 DOUB N N 15 
A1EKZ C14 C13 SING N N 16 
A1EKZ C09 C10 DOUB Y N 17 
A1EKZ C09 C08 SING Y N 18 
A1EKZ C10 C05 SING Y N 19 
A1EKZ C08 C07 DOUB Y N 20 
A1EKZ C05 C06 DOUB Y N 21 
A1EKZ C05 C04 SING Y N 22 
A1EKZ C06 C01 SING Y N 23 
A1EKZ C07 C04 SING Y N 24 
A1EKZ C04 C03 DOUB Y N 25 
A1EKZ C01 C02 DOUB Y N 26 
A1EKZ C03 C02 SING Y N 27 
A1EKZ C13 H1  SING N N 28 
A1EKZ C13 H2  SING N N 29 
A1EKZ C12 H3  SING N N 30 
A1EKZ C12 H4  SING N N 31 
A1EKZ C01 H5  SING N N 32 
A1EKZ C02 H6  SING N N 33 
A1EKZ C03 H7  SING N N 34 
A1EKZ C06 H8  SING N N 35 
A1EKZ C07 H9  SING N N 36 
A1EKZ C08 H10 SING N N 37 
A1EKZ C14 H11 SING N N 38 
A1EKZ C15 H12 SING N N 39 
A1EKZ C15 H13 SING N N 40 
A1EKZ C19 H14 SING N N 41 
A1EKZ C19 H15 SING N N 42 
A1EKZ C21 H16 SING N N 43 
A1EKZ C22 H17 SING N N 44 
A1EKZ C23 H18 SING N N 45 
A1EKZ C24 H19 SING N N 46 
A1EKZ C25 H20 SING N N 47 
# 
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 
A1EKZ InChI            InChI                1.06  "InChI=1S/C22H20O3/c1-2-3-15-24-21-19-12-8-7-11-18(19)13-14-20(21)22(23)25-16-17-9-5-4-6-10-17/h2,4-14H,1,3,15-16H2" 
A1EKZ InChIKey         InChI                1.06  AUJGTGJXUCGBFJ-UHFFFAOYSA-N                                                                                          
A1EKZ SMILES_CANONICAL CACTVS               3.385 "C=CCCOc1c(ccc2ccccc12)C(=O)OCc3ccccc3"                                                                              
A1EKZ SMILES           CACTVS               3.385 "C=CCCOc1c(ccc2ccccc12)C(=O)OCc3ccccc3"                                                                              
A1EKZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CCCOc1c2ccccc2ccc1C(=O)OCc3ccccc3"                                                                                
A1EKZ SMILES           "OpenEye OEToolkits" 2.0.7 "C=CCCOc1c2ccccc2ccc1C(=O)OCc3ccccc3"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EKZ 
_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        "(phenylmethyl) 1-but-3-enoxynaphthalene-2-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EKZ "Create component" 2025-01-29 PDBC 
A1EKZ "Modify synonyms"  2025-02-03 PDBC 
A1EKZ "Initial release"  2025-10-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EKZ 
_pdbx_chem_comp_synonyms.name         "benzyl 1-(but-3-en-1-yloxy)-2-naphthoate" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
