data_A1EMD
# 
_chem_comp.id                                    A1EMD 
_chem_comp.name                                  "N-[5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 N5 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-25 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        453.537 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EMD 
_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        9LWW 
_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 
A1EMD CAA C1  C 0 1 N N N N N N 11.293 -7.285  28.443 4.183  3.994  -1.612 CAA A1EMD 1  
A1EMD CAB C2  C 0 1 N N N N N N 11.729 -9.738  27.992 4.459  4.940  0.727  CAB A1EMD 2  
A1EMD CAF C3  C 0 1 Y N N N N N 20.911 -8.512  16.319 -8.847 1.043  0.343  CAF A1EMD 3  
A1EMD CAG C4  C 0 1 Y N N N N N 20.988 -9.020  17.630 -8.306 1.890  -0.623 CAG A1EMD 4  
A1EMD CAH C5  C 0 1 Y N N N N N 11.184 -9.020  23.819 4.859  1.017  2.195  CAH A1EMD 5  
A1EMD CAI C6  C 0 1 Y N N N N N 10.825 -7.740  23.378 4.790  -0.072 1.347  CAI A1EMD 6  
A1EMD CAJ C7  C 0 1 Y N N N N N 11.383 -9.234  25.178 4.725  2.297  1.692  CAJ A1EMD 7  
A1EMD CAK C8  C 0 1 Y N N N N N 16.766 -6.205  17.430 -4.578 -1.033 0.954  CAK A1EMD 8  
A1EMD CAL C9  C 0 1 Y N N N N N 19.836 -7.687  15.934 -8.076 0.116  0.974  CAL A1EMD 9  
A1EMD CAM C10 C 0 1 Y N N N N N 19.986 -8.699  18.572 -6.992 1.809  -0.968 CAM A1EMD 10 
A1EMD CAN C11 C 0 1 Y N N N N N 17.769 -6.529  16.491 -5.892 -0.943 1.284  CAN A1EMD 11 
A1EMD CAO C12 C 0 1 Y N N N N N 10.881 -6.892  25.657 4.451  1.402  -0.522 CAO A1EMD 12 
A1EMD CAP C13 C 0 1 Y N N N N N 17.906 -7.545  19.144 -4.806 0.752  -0.670 CAP A1EMD 13 
A1EMD CAV C14 C 0 1 N N N N N N 15.858 -6.359  19.690 -2.587 -0.303 -0.360 CAV A1EMD 14 
A1EMD CAW C15 C 0 1 Y N N N N N 10.661 -6.666  24.284 4.586  0.118  -0.015 CAW A1EMD 15 
A1EMD CAX C16 C 0 1 Y N N N N N 16.828 -6.725  18.740 -4.020 -0.185 -0.020 CAX A1EMD 16 
A1EMD CAY C17 C 0 1 Y N N N N N 11.244 -8.190  26.129 4.527  2.494  0.331  CAY A1EMD 17 
A1EMD CAZ C18 C 0 1 Y N N N N N 13.659 -5.802  20.185 -0.472 -1.332 -0.058 CAZ A1EMD 18 
A1EMD CBA C19 C 0 1 Y N N N N N 12.200 -5.007  21.907 1.932  -1.796 -0.391 CBA A1EMD 19 
A1EMD CBB C20 C 0 1 Y N N N N N 18.831 -7.360  16.872 -6.714 0.005  0.650  CBB A1EMD 20 
A1EMD CBC C21 C 0 1 Y N N N N N 18.910 -7.867  18.203 -6.165 0.859  -0.342 CBC A1EMD 21 
A1EMD NAQ N1  N 0 1 Y N N N N N 12.378 -5.595  19.854 0.169  -0.619 -0.939 NAQ A1EMD 22 
A1EMD NAR N2  N 0 1 Y N N N N N 11.648 -5.204  20.706 1.396  -0.860 -1.105 NAR A1EMD 23 
A1EMD NAS N3  N 0 1 N N N N N N 14.576 -6.222  19.297 -1.820 -1.221 0.262  NAS A1EMD 24 
A1EMD NAT N4  N 0 1 N N N N N N 10.335 -5.417  23.939 4.518  -0.984 -0.871 NAT A1EMD 25 
A1EMD NBD N5  N 0 1 N N N N N N 11.431 -8.390  27.465 4.392  3.788  -0.176 NBD A1EMD 26 
A1EMD OAC O1  O 0 1 N N N N N N 16.285 -6.148  20.833 -2.100 0.427  -1.201 OAC A1EMD 27 
A1EMD OAD O2  O 0 1 N N N N N N 12.685 -4.386  24.380 3.983  -2.631 0.887  OAD A1EMD 28 
A1EMD OAE O3  O 0 1 N N N N N N 11.013 -3.003  23.156 3.722  -3.226 -1.526 OAE A1EMD 29 
A1EMD SAU S1  S 0 1 Y N N N N N 13.831 -5.377  21.831 0.676  -2.469 0.650  SAU A1EMD 30 
A1EMD SBE S2  S 0 1 N N N N N N 11.507 -4.408  23.400 3.617  -2.307 -0.447 SBE A1EMD 31 
A1EMD H1  H1  H 0 1 N N N N N N 11.485 -7.666  29.457 3.265  3.493  -1.921 H1  A1EMD 32 
A1EMD H2  H2  H 0 1 N N N N N N 12.018 -6.493  28.206 4.101  5.062  -1.817 H2  A1EMD 33 
A1EMD H3  H3  H 0 1 N N N N N N 10.273 -6.876  28.392 5.026  3.582  -2.165 H3  A1EMD 34 
A1EMD H4  H4  H 0 1 N N N N N N 11.844 -9.688  29.085 5.493  5.276  0.810  H4  A1EMD 35 
A1EMD H5  H5  H 0 1 N N N N N N 10.903 -10.420 27.741 3.845  5.748  0.331  H5  A1EMD 36 
A1EMD H6  H6  H 0 1 N N N N N N 12.661 -10.110 27.542 4.091  4.651  1.711  H6  A1EMD 37 
A1EMD H7  H7  H 0 1 N N N N N N 21.682 -8.757  15.603 -9.893 1.128  0.598  H7  A1EMD 38 
A1EMD H8  H8  H 0 1 N N N N N N 21.814 -9.655  17.915 -8.939 2.620  -1.105 H8  A1EMD 39 
A1EMD H9  H9  H 0 1 N N N N N N 11.304 -9.829  23.114 5.013  0.867  3.253  H9  A1EMD 40 
A1EMD H10 H10 H 0 1 N N N N N N 10.670 -7.569  22.323 4.895  -1.071 1.743  H10 A1EMD 41 
A1EMD H11 H11 H 0 1 N N N N N N 11.651 -10.223 25.520 4.775  3.146  2.358  H11 A1EMD 42 
A1EMD H12 H12 H 0 1 N N N N N N 15.950 -5.558  17.145 -3.951 -1.758 1.452  H12 A1EMD 43 
A1EMD H13 H13 H 0 1 N N N N N N 19.780 -7.306  14.925 -8.510 -0.532 1.721  H13 A1EMD 44 
A1EMD H14 H14 H 0 1 N N N N N N 20.044 -9.092  19.576 -6.586 2.471  -1.719 H14 A1EMD 45 
A1EMD H15 H15 H 0 1 N N N N N N 17.718 -6.139  15.485 -6.306 -1.601 2.034  H15 A1EMD 46 
A1EMD H16 H16 H 0 1 N N N N N N 10.774 -6.077  26.358 4.297  1.552  -1.581 H16 A1EMD 47 
A1EMD H17 H17 H 0 1 N N N N N N 17.962 -7.919  20.155 -4.376 1.395  -1.423 H17 A1EMD 48 
A1EMD H18 H18 H 0 1 N N N N N N 14.310 -6.430  18.356 -2.209 -1.803 0.933  H18 A1EMD 49 
A1EMD H19 H19 H 0 1 N N N N N N 9.927  -4.988  24.745 4.997  -0.973 -1.714 H19 A1EMD 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 
A1EMD CAL CAF DOUB Y N 1  
A1EMD CAL CBB SING Y N 2  
A1EMD CAF CAG SING Y N 3  
A1EMD CAN CBB DOUB Y N 4  
A1EMD CAN CAK SING Y N 5  
A1EMD CBB CBC SING Y N 6  
A1EMD CAK CAX DOUB Y N 7  
A1EMD CAG CAM DOUB Y N 8  
A1EMD CBC CAM SING Y N 9  
A1EMD CBC CAP DOUB Y N 10 
A1EMD CAX CAP SING Y N 11 
A1EMD CAX CAV SING N N 12 
A1EMD NAS CAV SING N N 13 
A1EMD NAS CAZ SING N N 14 
A1EMD CAV OAC DOUB N N 15 
A1EMD NAQ CAZ DOUB Y N 16 
A1EMD NAQ NAR SING Y N 17 
A1EMD CAZ SAU SING Y N 18 
A1EMD NAR CBA DOUB Y N 19 
A1EMD SAU CBA SING Y N 20 
A1EMD CBA SBE SING N N 21 
A1EMD OAE SBE DOUB N N 22 
A1EMD CAI CAH DOUB Y N 23 
A1EMD CAI CAW SING Y N 24 
A1EMD SBE NAT SING N N 25 
A1EMD SBE OAD DOUB N N 26 
A1EMD CAH CAJ SING Y N 27 
A1EMD NAT CAW SING N N 28 
A1EMD CAW CAO DOUB Y N 29 
A1EMD CAJ CAY DOUB Y N 30 
A1EMD CAO CAY SING Y N 31 
A1EMD CAY NBD SING N N 32 
A1EMD NBD CAB SING N N 33 
A1EMD NBD CAA SING N N 34 
A1EMD CAA H1  SING N N 35 
A1EMD CAA H2  SING N N 36 
A1EMD CAA H3  SING N N 37 
A1EMD CAB H4  SING N N 38 
A1EMD CAB H5  SING N N 39 
A1EMD CAB H6  SING N N 40 
A1EMD CAF H7  SING N N 41 
A1EMD CAG H8  SING N N 42 
A1EMD CAH H9  SING N N 43 
A1EMD CAI H10 SING N N 44 
A1EMD CAJ H11 SING N N 45 
A1EMD CAK H12 SING N N 46 
A1EMD CAL H13 SING N N 47 
A1EMD CAM H14 SING N N 48 
A1EMD CAN H15 SING N N 49 
A1EMD CAO H16 SING N N 50 
A1EMD CAP H17 SING N N 51 
A1EMD NAS H18 SING N N 52 
A1EMD NAT H19 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 
A1EMD InChI            InChI                1.06  "InChI=1S/C21H19N5O3S2/c1-26(2)18-9-5-8-17(13-18)25-31(28,29)21-24-23-20(30-21)22-19(27)16-11-10-14-6-3-4-7-15(14)12-16/h3-13,25H,1-2H3,(H,22,23,27)" 
A1EMD InChIKey         InChI                1.06  NBMBYKDETHCBSW-UHFFFAOYSA-N                                                                                                                           
A1EMD SMILES_CANONICAL CACTVS               3.385 "CN(C)c1cccc(N[S](=O)(=O)c2sc(NC(=O)c3ccc4ccccc4c3)nn2)c1"                                                                                            
A1EMD SMILES           CACTVS               3.385 "CN(C)c1cccc(N[S](=O)(=O)c2sc(NC(=O)c3ccc4ccccc4c3)nn2)c1"                                                                                            
A1EMD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1cccc(c1)NS(=O)(=O)c2nnc(s2)NC(=O)c3ccc4ccccc4c3"                                                                                              
A1EMD SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1cccc(c1)NS(=O)(=O)c2nnc(s2)NC(=O)c3ccc4ccccc4c3"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EMD 
_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        "~{N}-[5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EMD "Create component" 2025-02-25 PDBC 
A1EMD "Initial release"  2025-12-24 RCSB 
# 
