data_A1APS
# 
_chem_comp.id                                    A1APS 
_chem_comp.name                                  "N-{[2-(naphthalen-2-yl)-1,3-thiazol-4-yl]acetyl}glycine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SJ46411 
_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                        326.370 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1APS 
_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        9BCA 
_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 
A1APS C10 C1  C 0 1 Y N N N N N 25.380 10.677 18.830 0.777  2.955  0.019  C10 A1APS 1  
A1APS C13 C2  C 0 1 Y N N N N N 25.895 6.884  17.503 -2.068 0.218  -0.199 C13 A1APS 2  
A1APS C15 C3  C 0 1 Y N N N N N 25.347 4.564  17.166 -2.946 -1.970 -0.669 C15 A1APS 3  
A1APS C17 C4  C 0 1 Y N N N N N 26.875 3.127  15.926 -5.327 -2.408 -0.308 C17 A1APS 4  
A1APS C20 C5  C 0 1 Y N N N N N 28.609 5.274  15.561 -5.687 0.218  0.579  C20 A1APS 5  
A1APS C21 C6  C 0 1 Y N N N N N 27.409 5.452  16.270 -4.407 -0.206 0.181  C21 A1APS 6  
A1APS C22 C7  C 0 1 Y N N N N N 27.079 6.719  16.794 -3.312 0.671  0.206  C22 A1APS 7  
A1APS C02 C8  C 0 1 N N N N N N 22.869 9.505  21.358 3.191  0.363  -0.027 C02 A1APS 8  
A1APS C04 C9  C 0 1 N N N N N N 23.264 7.358  22.646 4.990  -1.175 0.553  C04 A1APS 9  
A1APS C05 C10 C 0 1 N N N N N N 24.478 7.530  23.551 6.431  -1.407 0.179  C05 A1APS 10 
A1APS C08 C11 C 0 1 N N N N N N 23.166 10.328 20.103 2.655  1.540  -0.801 C08 A1APS 11 
A1APS C09 C12 C 0 1 Y N N N N N 24.344 9.825  19.255 1.213  1.772  -0.427 C09 A1APS 12 
A1APS C12 C13 C 0 1 Y N N N N N 25.533 8.243  18.085 -0.908 1.134  -0.169 C12 A1APS 13 
A1APS C14 C14 C 0 1 Y N N N N N 25.034 5.809  17.695 -1.897 -1.109 -0.632 C14 A1APS 14 
A1APS C16 C15 C 0 1 Y N N N N N 26.553 4.389  16.451 -4.224 -1.539 -0.269 C16 A1APS 15 
A1APS C18 C16 C 0 1 Y N N N N N 28.064 2.950  15.221 -6.552 -1.962 0.085  C18 A1APS 16 
A1APS C19 C17 C 0 1 Y N N N N N 28.936 4.022  15.042 -6.732 -0.653 0.528  C19 A1APS 17 
A1APS N03 N1  N 0 1 N N N N N N 23.475 8.203  21.477 4.468  -0.031 -0.200 N03 A1APS 18 
A1APS N23 N2  N 0 1 Y N N N N N 24.461 8.529  18.831 0.308  0.826  -0.519 N23 A1APS 19 
A1APS O01 O1  O 0 1 N N N N N N 22.139 9.950  22.180 2.474  -0.228 0.752  O01 A1APS 20 
A1APS O06 O2  O 0 1 N N N N N N 24.541 6.925  24.654 7.118  -2.410 0.748  O06 A1APS 21 
A1APS O07 O3  O 0 1 N N N N N N 25.430 8.276  23.193 6.967  -0.691 -0.633 O07 A1APS 22 
A1APS S11 S1  S 0 1 Y N N N N N 26.405 9.689  17.911 -0.948 2.817  0.350  S11 A1APS 23 
A1APS H1  H1  H 0 1 N N N N N N 25.496 11.729 19.043 1.380  3.841  0.157  H1  A1APS 24 
A1APS H2  H2  H 0 1 N N N N N N 24.671 3.732  17.301 -2.799 -2.986 -1.005 H2  A1APS 25 
A1APS H3  H3  H 0 1 N N N N N N 26.202 2.294  16.068 -5.204 -3.425 -0.649 H3  A1APS 26 
A1APS H4  H4  H 0 1 N N N N N N 29.279 6.109  15.418 -5.840 1.230  0.925  H4  A1APS 27 
A1APS H5  H5  H 0 1 N N N N N N 27.743 7.557  16.645 -3.438 1.690  0.539  H5  A1APS 28 
A1APS H6  H6  H 0 1 N N N N N N 22.352 7.669  23.176 4.405  -2.064 0.315  H6  A1APS 29 
A1APS H7  H7  H 0 1 N N N N N N 23.169 6.306  22.339 4.920  -0.969 1.621  H7  A1APS 30 
A1APS H8  H8  H 0 1 N N N N N N 23.388 11.359 20.417 3.240  2.428  -0.563 H8  A1APS 31 
A1APS H9  H9  H 0 1 N N N N N N 22.265 10.323 19.472 2.724  1.334  -1.869 H9  A1APS 32 
A1APS H10 H10 H 0 1 N N N N N N 24.121 5.943  18.256 -0.919 -1.448 -0.940 H10 A1APS 33 
A1APS H11 H11 H 0 1 N N N N N N 28.310 1.981  14.813 -7.398 -2.633 0.053  H11 A1APS 34 
A1APS H12 H12 H 0 1 N N N N N N 29.862 3.884  14.503 -7.714 -0.325 0.834  H12 A1APS 35 
A1APS H13 H13 H 0 1 N N N N N N 24.057 7.869  20.736 5.042  0.442  -0.823 H13 A1APS 36 
A1APS H14 H14 H 0 1 N N N N N N 25.360 7.137  25.086 8.040  -2.520 0.476  H14 A1APS 37 
# 
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 
A1APS C19 C18 DOUB Y N 1  
A1APS C19 C20 SING Y N 2  
A1APS C18 C17 SING Y N 3  
A1APS C20 C21 DOUB Y N 4  
A1APS C17 C16 DOUB Y N 5  
A1APS C21 C16 SING Y N 6  
A1APS C21 C22 SING Y N 7  
A1APS C16 C15 SING Y N 8  
A1APS C22 C13 DOUB Y N 9  
A1APS C15 C14 DOUB Y N 10 
A1APS C13 C14 SING Y N 11 
A1APS C13 C12 SING N N 12 
A1APS S11 C12 SING Y N 13 
A1APS S11 C10 SING Y N 14 
A1APS C12 N23 DOUB Y N 15 
A1APS C10 C09 DOUB Y N 16 
A1APS N23 C09 SING Y N 17 
A1APS C09 C08 SING N N 18 
A1APS C08 C02 SING N N 19 
A1APS C02 N03 SING N N 20 
A1APS C02 O01 DOUB N N 21 
A1APS N03 C04 SING N N 22 
A1APS C04 C05 SING N N 23 
A1APS O07 C05 DOUB N N 24 
A1APS C05 O06 SING N N 25 
A1APS C10 H1  SING N N 26 
A1APS C15 H2  SING N N 27 
A1APS C17 H3  SING N N 28 
A1APS C20 H4  SING N N 29 
A1APS C22 H5  SING N N 30 
A1APS C04 H6  SING N N 31 
A1APS C04 H7  SING N N 32 
A1APS C08 H8  SING N N 33 
A1APS C08 H9  SING N N 34 
A1APS C14 H10 SING N N 35 
A1APS C18 H11 SING N N 36 
A1APS C19 H12 SING N N 37 
A1APS N03 H13 SING N N 38 
A1APS O06 H14 SING N N 39 
# 
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 
A1APS SMILES           ACDLabs              12.01 "O=C(O)CNC(=O)Cc1csc(n1)c1ccc2ccccc2c1"                                                                                        
A1APS InChI            InChI                1.06  "InChI=1S/C17H14N2O3S/c20-15(18-9-16(21)22)8-14-10-23-17(19-14)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,10H,8-9H2,(H,18,20)(H,21,22)" 
A1APS InChIKey         InChI                1.06  VQPWBMLXWGTCAU-UHFFFAOYSA-N                                                                                                    
A1APS SMILES_CANONICAL CACTVS               3.385 "OC(=O)CNC(=O)Cc1csc(n1)c2ccc3ccccc3c2"                                                                                        
A1APS SMILES           CACTVS               3.385 "OC(=O)CNC(=O)Cc1csc(n1)c2ccc3ccccc3c2"                                                                                        
A1APS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)c3nc(cs3)CC(=O)NCC(=O)O"                                                                                      
A1APS SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)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 
A1APS "SYSTEMATIC NAME" ACDLabs              12.01 "N-{[2-(naphthalen-2-yl)-1,3-thiazol-4-yl]acetyl}glycine"              
A1APS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2-(2-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 
A1APS "Create component" 2024-04-26 RCSB 
A1APS "Initial release"  2024-11-06 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1APS 
_pdbx_chem_comp_synonyms.name         SJ46411 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "compound code name" 
# 
