data_A1IXR
# 
_chem_comp.id                                    A1IXR 
_chem_comp.name                                  "2-azanyl-~{N}-[2-(3-bromophenyl)ethyl]-1,3-benzothiazole-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 Br N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-27 
_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                        376.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IXR 
_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        9HUW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IXR CAF  C1  C  0 1 Y N N N N N 7.535  -14.671 14.437 -3.896 -0.303 -0.886 CAF  A1IXR 1  
A1IXR CAC  C2  C  0 1 Y N N N N N 8.467  -13.705 14.506 -5.199 -0.305 -0.408 CAC  A1IXR 2  
A1IXR SAV  S1  S  0 1 Y N N N N N 10.174 -13.648 14.038 -6.705 -0.839 -1.151 SAV  A1IXR 3  
A1IXR CAB  C3  C  0 1 Y N N N N N 10.373 -12.053 14.578 -7.595 -0.380 0.294  CAB  A1IXR 4  
A1IXR NAA  N1  N  0 1 N N N N N N 11.472 -11.307 14.545 -8.956 -0.521 0.457  NAA  A1IXR 5  
A1IXR NAE  N2  N  0 1 Y N N N N N 9.219  -11.614 15.065 -6.793 0.106  1.180  NAE  A1IXR 6  
A1IXR CAD  C4  C  0 1 Y N N N N N 8.174  -12.478 15.028 -5.485 0.180  0.875  CAD  A1IXR 7  
A1IXR CAI  C5  C  0 1 Y N N N N N 6.940  -12.233 15.494 -4.421 0.667  1.668  CAI  A1IXR 8  
A1IXR CAH  C6  C  0 1 Y N N N N N 5.928  -13.184 15.445 -3.148 0.667  1.197  CAH  A1IXR 9  
A1IXR CAG  C7  C  0 1 Y N N N N N 6.227  -14.423 14.898 -2.862 0.182  -0.087 CAG  A1IXR 10 
A1IXR CAJ  C8  C  0 1 N N N N N N 5.198  -15.371 14.842 -1.476 0.185  -0.589 CAJ  A1IXR 11 
A1IXR OAK  O1  O  0 1 N N N N N N 5.373  -16.487 14.354 -1.232 -0.236 -1.703 OAK  A1IXR 12 
A1IXR NAL  N3  N  0 1 N N N N N N 4.011  -14.966 15.346 -0.479 0.655  0.187  NAL  A1IXR 13 
A1IXR CAM  C9  C  0 1 N N N N N N 2.837  -15.855 15.315 0.898  0.659  -0.312 CAM  A1IXR 14 
A1IXR CAN  C10 C  0 1 N N N N N N 2.197  -15.941 16.699 1.826  1.239  0.757  CAN  A1IXR 15 
A1IXR CAO  C11 C  0 1 Y N N N N N 0.894  -16.401 16.588 3.243  1.242  0.243  CAO  A1IXR 16 
A1IXR CAP  C12 C  0 1 Y N N N N N 0.579  -17.359 15.634 4.057  0.145  0.454  CAP  A1IXR 17 
A1IXR CAQ  C13 C  0 1 Y N N N N N -0.721 -17.840 15.484 5.357  0.148  -0.018 CAQ  A1IXR 18 
A1IXR BRAU BR1 BR 0 0 N N N N N N -1.092 -19.176 14.112 6.471  -1.352 0.269  BRAU A1IXR 19 
A1IXR CAR  C14 C  0 1 Y N N N N N -1.730 -17.360 16.323 5.843  1.250  -0.700 CAR  A1IXR 20 
A1IXR CAS  C15 C  0 1 Y N N N N N -1.400 -16.398 17.279 5.028  2.346  -0.910 CAS  A1IXR 21 
A1IXR CAT  C16 C  0 1 Y N N N N N -0.100 -15.910 17.429 3.727  2.341  -0.443 CAT  A1IXR 22 
A1IXR H1   H1  H  0 1 N N N N N N 7.789  -15.638 14.028 -3.683 -0.682 -1.874 H1   A1IXR 23 
A1IXR H2   H2  H  0 1 N N N N N N 12.219 -11.831 14.137 -9.494 -0.897 -0.257 H2   A1IXR 24 
A1IXR H3   H3  H  0 1 N N N N N N 11.302 -10.487 13.998 -9.376 -0.244 1.286  H3   A1IXR 25 
A1IXR H4   H4  H  0 1 N N N N N N 6.726  -11.265 15.921 -4.623 1.044  2.659  H4   A1IXR 26 
A1IXR H5   H5  H  0 1 N N N N N N 4.940  -12.965 15.821 -2.348 1.044  1.817  H5   A1IXR 27 
A1IXR H6   H6  H  0 1 N N N N N N 3.929  -14.052 15.744 -0.674 0.991  1.076  H6   A1IXR 28 
A1IXR H7   H7  H  0 1 N N N N N N 2.101  -15.459 14.600 1.203  -0.362 -0.544 H7   A1IXR 29 
A1IXR H8   H8  H  0 1 N N N N N N 3.152  -16.860 14.998 0.956  1.269  -1.214 H8   A1IXR 30 
A1IXR H9   H9  H  0 1 N N N N N N 2.776  -16.634 17.326 1.521  2.260  0.988  H9   A1IXR 31 
A1IXR H10  H10 H  0 1 N N N N N N 2.193  -14.943 17.162 1.768  0.629  1.658  H10  A1IXR 32 
A1IXR H11  H11 H  0 1 N N N N N N 1.360  -17.741 14.993 3.678  -0.714 0.987  H11  A1IXR 33 
A1IXR H12  H12 H  0 1 N N N N N N -2.742 -17.725 16.234 6.858  1.253  -1.068 H12  A1IXR 34 
A1IXR H13  H13 H  0 1 N N N N N N -2.177 -16.018 17.925 5.407  3.206  -1.443 H13  A1IXR 35 
A1IXR H14  H14 H  0 1 N N N N N N 0.129  -15.169 18.180 3.089  3.196  -0.611 H14  A1IXR 36 
# 
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 
A1IXR SAV  CAC SING Y N 1  
A1IXR SAV  CAB SING Y N 2  
A1IXR BRAU CAQ SING N N 3  
A1IXR OAK  CAJ DOUB N N 4  
A1IXR CAF  CAC DOUB Y N 5  
A1IXR CAF  CAG SING Y N 6  
A1IXR CAC  CAD SING Y N 7  
A1IXR NAA  CAB SING N N 8  
A1IXR CAB  NAE DOUB Y N 9  
A1IXR CAJ  CAG SING N N 10 
A1IXR CAJ  NAL SING N N 11 
A1IXR CAG  CAH DOUB Y N 12 
A1IXR CAD  NAE SING Y N 13 
A1IXR CAD  CAI DOUB Y N 14 
A1IXR CAM  NAL SING N N 15 
A1IXR CAM  CAN SING N N 16 
A1IXR CAH  CAI SING Y N 17 
A1IXR CAQ  CAP DOUB Y N 18 
A1IXR CAQ  CAR SING Y N 19 
A1IXR CAP  CAO SING Y N 20 
A1IXR CAR  CAS DOUB Y N 21 
A1IXR CAO  CAN SING N N 22 
A1IXR CAO  CAT DOUB Y N 23 
A1IXR CAS  CAT SING Y N 24 
A1IXR CAF  H1  SING N N 25 
A1IXR NAA  H2  SING N N 26 
A1IXR NAA  H3  SING N N 27 
A1IXR CAI  H4  SING N N 28 
A1IXR CAH  H5  SING N N 29 
A1IXR NAL  H6  SING N N 30 
A1IXR CAM  H7  SING N N 31 
A1IXR CAM  H8  SING N N 32 
A1IXR CAN  H9  SING N N 33 
A1IXR CAN  H10 SING N N 34 
A1IXR CAP  H11 SING N N 35 
A1IXR CAR  H12 SING N N 36 
A1IXR CAS  H13 SING N N 37 
A1IXR CAT  H14 SING N N 38 
# 
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 
A1IXR InChI            InChI                1.06  "InChI=1S/C16H14BrN3OS/c17-12-3-1-2-10(8-12)6-7-19-15(21)11-4-5-13-14(9-11)22-16(18)20-13/h1-5,8-9H,6-7H2,(H2,18,20)(H,19,21)" 
A1IXR InChIKey         InChI                1.06  LCUDCULHJDOBCU-UHFFFAOYSA-N                                                                                                    
A1IXR SMILES_CANONICAL CACTVS               3.385 "Nc1sc2cc(ccc2n1)C(=O)NCCc3cccc(Br)c3"                                                                                         
A1IXR SMILES           CACTVS               3.385 "Nc1sc2cc(ccc2n1)C(=O)NCCc3cccc(Br)c3"                                                                                         
A1IXR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Br)CCNC(=O)c2ccc3c(c2)sc(n3)N"                                                                                     
A1IXR SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Br)CCNC(=O)c2ccc3c(c2)sc(n3)N"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IXR 
_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        "2-azanyl-~{N}-[2-(3-bromophenyl)ethyl]-1,3-benzothiazole-6-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 
A1IXR "Create component" 2024-12-27 PDBE 
A1IXR "Initial release"  2025-10-22 RCSB 
# 
