data_A1IXQ
# 
_chem_comp.id                                    A1IXQ 
_chem_comp.name                                  "2-azanyl-~{N}-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 Cl 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                        331.820 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IXQ 
_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        9HUU 
_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 
A1IXQ CAF  C1  C  0 1 Y N N N N N 7.549  -14.611 14.425 -3.159 -0.942 -0.000 CAF  A1IXQ 1  
A1IXQ CAC  C2  C  0 1 Y N N N N N 8.495  -13.677 14.506 -4.477 -0.509 -0.000 CAC  A1IXQ 2  
A1IXQ SAU  S1  S  0 1 Y N N N N N 10.096 -13.685 14.044 -5.992 -1.408 0.001  SAU  A1IXQ 3  
A1IXQ CAB  C3  C  0 1 Y N N N N N 10.385 -12.157 14.542 -6.900 0.098  0.001  CAB  A1IXQ 4  
A1IXQ NAA  N1  N  0 1 N N N N N N 11.532 -11.497 14.464 -8.276 0.187  0.002  NAA  A1IXQ 5  
A1IXQ NAE  N2  N  0 1 Y N N N N N 9.280  -11.644 15.059 -6.096 1.107  -0.000 NAE  A1IXQ 6  
A1IXQ CAD  C4  C  0 1 Y N N N N N 8.229  -12.472 15.040 -4.774 0.860  -0.001 CAD  A1IXQ 7  
A1IXQ CAI  C5  C  0 1 Y N N N N N 7.014  -12.208 15.490 -3.705 1.785  -0.001 CAI  A1IXQ 8  
A1IXQ CAH  C6  C  0 1 Y N N N N N 5.989  -13.123 15.443 -2.417 1.357  -0.002 CAH  A1IXQ 9  
A1IXQ CAG  C7  C  0 1 Y N N N N N 6.265  -14.350 14.887 -2.121 -0.013 -0.000 CAG  A1IXQ 10 
A1IXQ CAJ  C8  C  0 1 N N N N N N 5.253  -15.293 14.836 -0.718 -0.468 -0.000 CAJ  A1IXQ 11 
A1IXQ OAK  O1  O  0 1 N N N N N N 4.102  -14.995 15.143 -0.465 -1.657 0.000  OAK  A1IXQ 12 
A1IXQ NAL  N3  N  0 1 N N N N N N 5.649  -16.515 14.491 0.283  0.435  -0.000 NAL  A1IXQ 13 
A1IXQ CAM  C9  C  0 1 N N N N N N 4.733  -17.662 14.426 1.676  -0.018 -0.000 CAM  A1IXQ 14 
A1IXQ CAN  C10 C  0 1 N N N N N N 4.152  -17.973 15.814 2.607  1.197  -0.001 CAN  A1IXQ 15 
A1IXQ CAO  C11 C  0 1 Y N N N N N 5.127  -18.424 16.708 4.040  0.732  -0.000 CAO  A1IXQ 16 
A1IXQ CAP  C12 C  0 1 Y N N N N N 4.763  -18.713 18.016 4.698  0.518  -1.197 CAP  A1IXQ 17 
A1IXQ CAQ  C13 C  0 1 Y N N N N N 5.712  -19.165 18.924 6.012  0.092  -1.198 CAQ  A1IXQ 18 
A1IXQ CAR  C14 C  0 1 Y N N N N N 7.031  -19.332 18.526 6.670  -0.121 0.000  CAR  A1IXQ 19 
A1IXQ CLAV CL1 CL 0 0 N N N N N N 8.224  -19.897 19.638 8.322  -0.656 0.001  CLAV A1IXQ 20 
A1IXQ CAS  C15 C  0 1 Y N N N N N 7.397  -19.043 17.221 6.012  0.093  1.198  CAS  A1IXQ 21 
A1IXQ CAT  C16 C  0 1 Y N N N N N 6.449  -18.594 16.315 4.699  0.525  1.197  CAT  A1IXQ 22 
A1IXQ H1   H1  H  0 1 N N N N N N 7.781  -15.576 13.998 -2.938 -2.000 0.005  H1   A1IXQ 23 
A1IXQ H2   H2  H  0 1 N N N N N N 12.226 -12.082 14.043 -8.814 -0.620 0.003  H2   A1IXQ 24 
A1IXQ H3   H3  H  0 1 N N N N N N 11.407 -10.675 13.908 -8.705 1.057  0.002  H3   A1IXQ 25 
A1IXQ H4   H4  H  0 1 N N N N N N 6.819  -11.233 15.912 -3.915 2.845  -0.002 H4   A1IXQ 26 
A1IXQ H5   H5  H  0 1 N N N N N N 5.007  -12.888 15.827 -1.613 2.079  -0.003 H5   A1IXQ 27 
A1IXQ H6   H6  H  0 1 N N N N N N 6.613  -16.659 14.266 0.081  1.383  -0.001 H6   A1IXQ 28 
A1IXQ H7   H7  H  0 1 N N N N N N 3.910  -17.428 13.734 1.863  -0.618 0.890  H7   A1IXQ 29 
A1IXQ H8   H8  H  0 1 N N N N N N 5.282  -18.542 14.059 1.864  -0.619 -0.890 H8   A1IXQ 30 
A1IXQ H9   H9  H  0 1 N N N N N N 3.696  -17.058 16.220 2.420  1.798  -0.891 H9   A1IXQ 31 
A1IXQ H10  H10 H  0 1 N N N N N N 3.381  -18.751 15.709 2.420  1.798  0.889  H10  A1IXQ 32 
A1IXQ H11  H11 H  0 1 N N N N N N 3.737  -18.586 18.329 4.184  0.684  -2.133 H11  A1IXQ 33 
A1IXQ H12  H12 H  0 1 N N N N N N 5.423  -19.387 19.941 6.525  -0.076 -2.133 H12  A1IXQ 34 
A1IXQ H13  H13 H  0 1 N N N N N N 8.423  -19.168 16.909 6.526  -0.073 2.134  H13  A1IXQ 35 
A1IXQ H14  H14 H  0 1 N N N N N N 6.739  -18.375 15.298 4.186  0.696  2.132  H14  A1IXQ 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 
A1IXQ SAU CAC  SING Y N 1  
A1IXQ SAU CAB  SING Y N 2  
A1IXQ CAF CAC  DOUB Y N 3  
A1IXQ CAF CAG  SING Y N 4  
A1IXQ CAM NAL  SING N N 5  
A1IXQ CAM CAN  SING N N 6  
A1IXQ NAA CAB  SING N N 7  
A1IXQ NAL CAJ  SING N N 8  
A1IXQ CAC CAD  SING Y N 9  
A1IXQ CAB NAE  DOUB Y N 10 
A1IXQ CAJ CAG  SING N N 11 
A1IXQ CAJ OAK  DOUB N N 12 
A1IXQ CAG CAH  DOUB Y N 13 
A1IXQ CAD NAE  SING Y N 14 
A1IXQ CAD CAI  DOUB Y N 15 
A1IXQ CAH CAI  SING Y N 16 
A1IXQ CAN CAO  SING N N 17 
A1IXQ CAT CAO  DOUB Y N 18 
A1IXQ CAT CAS  SING Y N 19 
A1IXQ CAO CAP  SING Y N 20 
A1IXQ CAS CAR  DOUB Y N 21 
A1IXQ CAP CAQ  DOUB Y N 22 
A1IXQ CAR CAQ  SING Y N 23 
A1IXQ CAR CLAV SING N N 24 
A1IXQ CAF H1   SING N N 25 
A1IXQ NAA H2   SING N N 26 
A1IXQ NAA H3   SING N N 27 
A1IXQ CAI H4   SING N N 28 
A1IXQ CAH H5   SING N N 29 
A1IXQ NAL H6   SING N N 30 
A1IXQ CAM H7   SING N N 31 
A1IXQ CAM H8   SING N N 32 
A1IXQ CAN H9   SING N N 33 
A1IXQ CAN H10  SING N N 34 
A1IXQ CAP H11  SING N N 35 
A1IXQ CAQ H12  SING N N 36 
A1IXQ CAS H13  SING N N 37 
A1IXQ 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 
A1IXQ InChI            InChI                1.06  "InChI=1S/C16H14ClN3OS/c17-12-4-1-10(2-5-12)7-8-19-15(21)11-3-6-13-14(9-11)22-16(18)20-13/h1-6,9H,7-8H2,(H2,18,20)(H,19,21)" 
A1IXQ InChIKey         InChI                1.06  JTXCPDGCZHOONR-UHFFFAOYSA-N                                                                                                  
A1IXQ SMILES_CANONICAL CACTVS               3.385 "Nc1sc2cc(ccc2n1)C(=O)NCCc3ccc(Cl)cc3"                                                                                       
A1IXQ SMILES           CACTVS               3.385 "Nc1sc2cc(ccc2n1)C(=O)NCCc3ccc(Cl)cc3"                                                                                       
A1IXQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC(=O)c2ccc3c(c2)sc(n3)N)Cl"                                                                                     
A1IXQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC(=O)c2ccc3c(c2)sc(n3)N)Cl"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IXQ 
_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-(4-chlorophenyl)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 
A1IXQ "Create component" 2024-12-27 PDBE 
A1IXQ "Initial release"  2025-10-22 RCSB 
# 
