data_A1APT
# 
_chem_comp.id                                    A1APT 
_chem_comp.name                                  "N-({2-[8-(2-methoxyethoxy)naphthalen-2-yl]-1,3-thiazol-4-yl}acetyl)glycine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SJ46418 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-26 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        400.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1APT 
_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        9BCC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1APT C10 C1  C 0 1 Y N N N N N -3.086  -10.232 19.011 1.580  2.657  -0.385 C10 A1APT 1  
A1APT C13 C2  C 0 1 Y N N N N N -3.605  -6.478  17.698 -0.685 -0.584 -0.410 C13 A1APT 2  
A1APT C15 C3  C 0 1 Y N N N N N -2.964  -4.207  17.255 -1.111 -2.935 -0.666 C15 A1APT 3  
A1APT C17 C4  C 0 1 Y N N N N N -4.542  -2.727  16.124 -3.385 -3.783 -0.357 C17 A1APT 4  
A1APT C20 C5  C 0 1 Y N N N N N -6.387  -4.795  16.008 -4.286 -1.196 0.215  C20 A1APT 5  
A1APT C22 C6  C 0 1 N N N N N N -8.600  -5.568  15.704 -6.134 0.185  0.786  C22 A1APT 6  
A1APT C26 C7  C 0 1 Y N N N N N -5.133  -5.006  16.584 -2.923 -1.407 -0.080 C26 A1APT 7  
A1APT C02 C8  C 0 1 N N N N N N -0.557  -9.106  21.503 4.433  0.586  -0.042 C02 A1APT 8  
A1APT C04 C9  C 0 1 N N N N N N -0.920  -7.050  22.894 6.448  -0.511 0.779  C04 A1APT 9  
A1APT C05 C10 C 0 1 N N N N N N -2.190  -7.145  23.723 7.928  -0.499 0.493  C05 A1APT 10 
A1APT C08 C11 C 0 1 N N N N N N -0.819  -9.860  20.199 3.735  1.553  -0.964 C08 A1APT 11 
A1APT C09 C12 C 0 1 Y N N N N N -2.034  -9.384  19.395 2.256  1.541  -0.678 C09 A1APT 12 
A1APT C12 C13 C 0 1 Y N N N N N -3.259  -7.831  18.269 0.279  0.537  -0.437 C12 A1APT 13 
A1APT C14 C14 C 0 1 Y N N N N N -2.667  -5.455  17.775 -0.244 -1.890 -0.685 C14 A1APT 14 
A1APT C16 C15 C 0 1 Y N N N N N -4.216  -3.987  16.650 -2.469 -2.718 -0.370 C16 A1APT 15 
A1APT C18 C16 C 0 1 Y N N N N N -5.786  -2.518  15.539 -4.695 -3.550 -0.068 C18 A1APT 16 
A1APT C19 C17 C 0 1 Y N N N N N -6.720  -3.554  15.478 -5.151 -2.267 0.218  C19 A1APT 17 
A1APT C23 C18 C 0 1 N N N N N N -9.355  -6.881  15.876 -6.457 1.653  1.075  C23 A1APT 18 
A1APT C25 C19 C 0 1 N N N N N N -8.960  -7.534  13.661 -6.514 3.822  0.058  C25 A1APT 19 
A1APT C27 C20 C 0 1 Y N N N N N -4.839  -6.272  17.113 -2.015 -0.339 -0.109 C27 A1APT 20 
A1APT N03 N1  N 0 1 N N N N N N -1.130  -7.807  21.670 5.770  0.429  -0.117 N03 A1APT 21 
A1APT N28 N2  N 0 1 Y N N N N N -2.160  -8.099  18.964 1.550  0.433  -0.700 N28 A1APT 22 
A1APT O01 O1  O 0 1 N N N N N N 0.098   -9.583  22.357 3.792  -0.049 0.768  O01 A1APT 23 
A1APT O06 O2  O 0 1 N N N N N N -2.234  -6.560  24.836 8.754  -1.287 1.197  O06 A1APT 24 
A1APT O07 O3  O 0 1 N N N N N N -3.191  -7.785  23.300 8.370  0.221  -0.372 O07 A1APT 25 
A1APT O21 O4  O 0 1 N N N N N N -7.268  -5.878  15.978 -4.741 0.052  0.496  O21 A1APT 26 
A1APT O24 O5  O 0 1 N N N N N N -8.770  -7.819  15.015 -6.240 2.430  -0.105 O24 A1APT 27 
A1APT S11 S1  S 0 1 Y N N N N N -4.161  -9.261  18.132 -0.106 2.225  -0.111 S11 A1APT 28 
A1APT H1  H1  H 0 1 N N N N N N -3.188  -11.284 19.230 1.997  3.651  -0.322 H1  A1APT 29 
A1APT H2  H2  H 0 1 N N N N N N -2.240  -3.408  17.313 -0.757 -3.933 -0.880 H2  A1APT 30 
A1APT H3  H3  H 0 1 N N N N N N -3.826  -1.920  16.174 -3.050 -4.786 -0.577 H3  A1APT 31 
A1APT H4  H4  H 0 1 N N N N N N -8.706  -5.193  14.675 -6.383 -0.420 1.657  H4  A1APT 32 
A1APT H5  H5  H 0 1 N N N N N N -8.974  -4.812  16.410 -6.717 -0.153 -0.071 H5  A1APT 33 
A1APT H6  H6  H 0 1 N N N N N N -0.074  -7.474  23.455 6.055  -1.515 0.618  H6  A1APT 34 
A1APT H7  H7  H 0 1 N N N N N N -0.709  -5.998  22.652 6.276  -0.214 1.814  H7  A1APT 35 
A1APT H8  H8  H 0 1 N N N N N N -0.970  -10.921 20.446 4.128  2.556  -0.803 H8  A1APT 36 
A1APT H9  H9  H 0 1 N N N N N N 0.071   -9.755  19.562 3.907  1.256  -1.999 H9  A1APT 37 
A1APT H10 H10 H 0 1 N N N N N N -1.709  -5.634  18.240 0.797  -2.065 -0.913 H10 A1APT 38 
A1APT H11 H11 H 0 1 N N N N N N -6.031  -1.549  15.130 -5.392 -4.376 -0.061 H11 A1APT 39 
A1APT H12 H12 H 0 1 N N N N N N -7.687  -3.393  15.025 -6.195 -2.109 0.444  H12 A1APT 40 
A1APT H13 H13 H 0 1 N N N N N N -10.415 -6.742  15.616 -7.499 1.742  1.382  H13 A1APT 41 
A1APT H14 H14 H 0 1 N N N N N N -9.276  -7.226  16.917 -5.810 2.017  1.873  H14 A1APT 42 
A1APT H15 H15 H 0 1 N N N N N N -8.475  -8.310  13.051 -6.326 4.342  -0.882 H15 A1APT 43 
A1APT H16 H16 H 0 1 N N N N N N -10.037 -7.513  13.439 -7.557 3.957  0.344  H16 A1APT 44 
A1APT H17 H17 H 0 1 N N N N N N -8.518  -6.554  13.427 -5.869 4.231  0.835  H17 A1APT 45 
A1APT H18 H18 H 0 1 N N N N N N -5.564  -7.071  17.064 -2.350 0.666  0.101  H18 A1APT 46 
A1APT H19 H19 H 0 1 N N N N N N -1.683  -7.414  20.935 6.282  0.937  -0.765 H19 A1APT 47 
A1APT H20 H20 H 0 1 N N N N N N -3.087  -6.695  25.232 9.695  -1.245 0.978  H20 A1APT 48 
# 
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 
A1APT C25 O24 SING N N 1  
A1APT O24 C23 SING N N 2  
A1APT C19 C18 DOUB Y N 3  
A1APT C19 C20 SING Y N 4  
A1APT C18 C17 SING Y N 5  
A1APT C22 C23 SING N N 6  
A1APT C22 O21 SING N N 7  
A1APT O21 C20 SING N N 8  
A1APT C20 C26 DOUB Y N 9  
A1APT C17 C16 DOUB Y N 10 
A1APT C26 C16 SING Y N 11 
A1APT C26 C27 SING Y N 12 
A1APT C16 C15 SING Y N 13 
A1APT C27 C13 DOUB Y N 14 
A1APT C15 C14 DOUB Y N 15 
A1APT C13 C14 SING Y N 16 
A1APT C13 C12 SING N N 17 
A1APT S11 C12 SING Y N 18 
A1APT S11 C10 SING Y N 19 
A1APT C12 N28 DOUB Y N 20 
A1APT N28 C09 SING Y N 21 
A1APT C10 C09 DOUB Y N 22 
A1APT C09 C08 SING N N 23 
A1APT C08 C02 SING N N 24 
A1APT C02 N03 SING N N 25 
A1APT C02 O01 DOUB N N 26 
A1APT N03 C04 SING N N 27 
A1APT C04 C05 SING N N 28 
A1APT O07 C05 DOUB N N 29 
A1APT C05 O06 SING N N 30 
A1APT C10 H1  SING N N 31 
A1APT C15 H2  SING N N 32 
A1APT C17 H3  SING N N 33 
A1APT C22 H4  SING N N 34 
A1APT C22 H5  SING N N 35 
A1APT C04 H6  SING N N 36 
A1APT C04 H7  SING N N 37 
A1APT C08 H8  SING N N 38 
A1APT C08 H9  SING N N 39 
A1APT C14 H10 SING N N 40 
A1APT C18 H11 SING N N 41 
A1APT C19 H12 SING N N 42 
A1APT C23 H13 SING N N 43 
A1APT C23 H14 SING N N 44 
A1APT C25 H15 SING N N 45 
A1APT C25 H16 SING N N 46 
A1APT C25 H17 SING N N 47 
A1APT C27 H18 SING N N 48 
A1APT N03 H19 SING N N 49 
A1APT O06 H20 SING N N 50 
# 
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 
A1APT SMILES           ACDLabs              12.01 "O=C(O)CNC(=O)Cc1csc(n1)c1ccc2cccc(OCCOC)c2c1"                                                                                                            
A1APT InChI            InChI                1.06  "InChI=1S/C20H20N2O5S/c1-26-7-8-27-17-4-2-3-13-5-6-14(9-16(13)17)20-22-15(12-28-20)10-18(23)21-11-19(24)25/h2-6,9,12H,7-8,10-11H2,1H3,(H,21,23)(H,24,25)" 
A1APT InChIKey         InChI                1.06  XOTNABKQGYEPBQ-UHFFFAOYSA-N                                                                                                                               
A1APT SMILES_CANONICAL CACTVS               3.385 "COCCOc1cccc2ccc(cc12)c3scc(CC(=O)NCC(O)=O)n3"                                                                                                            
A1APT SMILES           CACTVS               3.385 "COCCOc1cccc2ccc(cc12)c3scc(CC(=O)NCC(O)=O)n3"                                                                                                            
A1APT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCOc1cccc2c1cc(cc2)c3nc(cs3)CC(=O)NCC(=O)O"                                                                                                            
A1APT SMILES           "OpenEye OEToolkits" 2.0.7 "COCCOc1cccc2c1cc(cc2)c3nc(cs3)CC(=O)NCC(=O)O"                                                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1APT "SYSTEMATIC NAME" ACDLabs              12.01 "N-({2-[8-(2-methoxyethoxy)naphthalen-2-yl]-1,3-thiazol-4-yl}acetyl)glycine"                
A1APT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2-[2-[8-(2-methoxyethoxy)naphthalen-2-yl]-1,3-thiazol-4-yl]ethanoylamino]ethanoic 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 
A1APT "Create component" 2024-04-26 RCSB 
A1APT "Initial release"  2024-11-06 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1APT 
_pdbx_chem_comp_synonyms.name         SJ46418 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "compound code name" 
# 
