data_A1BHP
# 
_chem_comp.id                                    A1BHP 
_chem_comp.name                                  "(2M)-N-(4-methyl-1,3-thiazol-2-yl)-2-[2-(piperazin-1-yl)phenyl]-1H-1,3-benzimidazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 N6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-20 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        418.515 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BHP 
_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        9EF6 
_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 
A1BHP C10  C1  C 0 1 Y N N N N N 10.609 15.109 46.412 4.552  2.058  0.004  C10  A1BHP 1  
A1BHP C11  C2  C 0 1 Y N N N N N 10.485 16.445 46.802 5.855  1.602  0.006  C11  A1BHP 2  
A1BHP C12  C3  C 0 1 Y N N N N N 10.428 16.757 48.178 6.122  0.243  0.006  C12  A1BHP 3  
A1BHP C13  C4  C 0 1 Y N N N N N 10.540 15.760 49.151 5.088  -0.669 0.005  C13  A1BHP 4  
A1BHP C15  C5  C 0 1 N N N N N N 9.646  11.863 47.196 1.914  2.428  1.198  C15  A1BHP 5  
A1BHP C02  C6  C 0 1 N N N N N N 9.074  12.322 53.796 -1.705 -1.124 -0.002 C02  A1BHP 6  
A1BHP C03  C7  C 0 1 Y N N N N N 10.194 11.617 52.948 -0.755 -2.249 -0.000 C03  A1BHP 7  
A1BHP C04  C8  C 0 1 Y N N N N N 10.571 12.200 51.681 0.637  -2.006 0.001  C04  A1BHP 8  
A1BHP C05  C9  C 0 1 Y N N N N N 11.549 11.599 50.918 1.525  -3.097 0.002  C05  A1BHP 9  
A1BHP C07  C10 C 0 1 Y N N N N N 10.805 13.349 49.823 2.654  -1.195 0.002  C07  A1BHP 10 
A1BHP C08  C11 C 0 1 Y N N N N N 10.667 14.448 48.752 3.765  -0.223 0.003  C08  A1BHP 11 
A1BHP C09  C12 C 0 1 Y N N N N N 10.712 14.115 47.374 3.498  1.154  0.002  C09  A1BHP 12 
A1BHP C16  C13 C 0 1 N N N N N N 9.889  10.425 46.922 0.441  2.844  1.205  C16  A1BHP 13 
A1BHP C18  C14 C 0 1 N N N N N N 11.585 10.978 45.312 0.411  2.777  -1.215 C18  A1BHP 14 
A1BHP C19  C15 C 0 1 N N N N N N 11.401 12.486 45.630 1.884  2.361  -1.222 C19  A1BHP 15 
A1BHP C21  C16 C 0 1 Y N N N N N 12.209 10.427 51.380 1.033  -4.392 0.001  C21  A1BHP 16 
A1BHP C22  C17 C 0 1 Y N N N N N 11.846 9.882  52.621 -0.331 -4.619 -0.001 C22  A1BHP 17 
A1BHP C23  C18 C 0 1 Y N N N N N 10.838 10.476 53.403 -1.221 -3.562 0.005  C23  A1BHP 18 
A1BHP C25  C19 C 0 1 Y N N N N N 7.620  14.374 53.902 -3.927 -0.300 0.001  C25  A1BHP 19 
A1BHP C27  C20 C 0 1 Y N N N N N 6.326  16.245 54.299 -5.920 0.699  0.007  C27  A1BHP 20 
A1BHP C28  C21 C 0 1 N N N N N N 5.754  17.632 54.028 -7.427 0.714  0.017  C28  A1BHP 21 
A1BHP C29  C22 C 0 1 Y N N N N N 6.010  15.386 55.408 -5.188 1.815  -0.002 C29  A1BHP 22 
A1BHP N06  N1  N 0 1 Y N N N N N 11.675 12.327 49.775 2.797  -2.555 0.002  N06  A1BHP 23 
A1BHP N14  N2  N 0 1 N N N N N N 10.856 12.703 46.993 2.184  1.611  0.006  N14  A1BHP 24 
A1BHP N17  N3  N 0 1 N N N N N N 10.426 10.141 45.623 0.141  3.593  -0.023 N17  A1BHP 25 
A1BHP N20  N4  N 0 1 Y N N N N N 10.138 13.280 50.987 1.378  -0.885 0.001  N20  A1BHP 26 
A1BHP N24  N5  N 0 1 N N N N N N 8.591  13.578 53.253 -3.031 -1.362 0.002  N24  A1BHP 27 
A1BHP N26  N6  N 0 1 Y N N N N N 7.281  15.598 53.441 -5.218 -0.419 0.010  N26  A1BHP 28 
A1BHP O01  O1  O 0 1 N N N N N N 8.630  11.847 54.810 -1.292 0.021  -0.007 O01  A1BHP 29 
A1BHP S30  S1  S 0 1 Y N N N N N 6.858  14.026 55.316 -3.488 1.352  -0.005 S30  A1BHP 30 
A1BHP H101 H1  H 0 0 N N N N N N 10.625 14.851 45.363 4.351  3.120  0.008  H101 A1BHP 31 
A1BHP H111 H2  H 0 0 N N N N N N 10.433 17.229 46.061 6.671  2.310  0.007  H111 A1BHP 32 
A1BHP H121 H3  H 0 0 N N N N N N 10.296 17.784 48.484 7.145  -0.104 0.007  H121 A1BHP 33 
A1BHP H131 H4  H 0 0 N N N N N N 10.527 16.015 50.200 5.302  -1.728 0.005  H131 A1BHP 34 
A1BHP H152 H5  H 0 0 N N N N N N 9.315  11.970 48.240 2.543  3.318  1.179  H152 A1BHP 35 
A1BHP H151 H6  H 0 0 N N N N N N 8.854  12.220 46.521 2.132  1.847  2.094  H151 A1BHP 36 
A1BHP H161 H7  H 0 0 N N N N N N 10.597 10.049 47.675 -0.188 1.955  1.251  H161 A1BHP 37 
A1BHP H162 H8  H 0 0 N N N N N N 8.932  9.892  47.020 0.245  3.473  2.073  H162 A1BHP 38 
A1BHP H182 H9  H 0 0 N N N N N N 12.441 10.607 45.894 0.193  3.358  -2.111 H182 A1BHP 39 
A1BHP H181 H10 H 0 0 N N N N N N 11.801 10.878 44.238 -0.219 1.887  -1.196 H181 A1BHP 40 
A1BHP H192 H11 H 0 0 N N N N N N 12.377 12.987 45.554 2.079  1.731  -2.089 H192 A1BHP 41 
A1BHP H191 H12 H 0 0 N N N N N N 10.707 12.922 44.896 2.512  3.250  -1.268 H191 A1BHP 42 
A1BHP H211 H13 H 0 0 N N N N N N 12.980 9.962  50.783 1.717  -5.228 0.002  H211 A1BHP 43 
A1BHP H221 H14 H 0 0 N N N N N N 12.347 8.995  52.981 -0.704 -5.633 -0.002 H221 A1BHP 44 
A1BHP H231 H15 H 0 0 N N N N N N 10.567 10.044 54.355 -2.283 -3.755 0.009  H231 A1BHP 45 
A1BHP H283 H16 H 0 0 N N N N N N 6.185  18.032 53.098 -7.784 0.725  1.047  H283 A1BHP 46 
A1BHP H281 H17 H 0 0 N N N N N N 4.661  17.564 53.926 -7.785 1.605  -0.500 H281 A1BHP 47 
A1BHP H282 H18 H 0 0 N N N N N N 6.003  18.301 54.865 -7.803 -0.175 -0.489 H282 A1BHP 48 
A1BHP H291 H19 H 0 0 N N N N N N 5.304  15.622 56.190 -5.570 2.825  -0.007 H291 A1BHP 49 
A1BHP H061 H20 H 0 0 N N N N N N 12.308 12.134 49.026 3.634  -3.047 0.004  H061 A1BHP 50 
A1BHP H171 H21 H 0 0 N N N N N N 10.704 9.181  45.592 -0.812 3.925  -0.020 H171 A1BHP 51 
A1BHP H241 H24 H 0 0 N N N N N N 8.962  13.895 52.380 -3.360 -2.274 0.006  H241 A1BHP 52 
# 
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 
A1BHP C02 O01  DOUB N N 1  
A1BHP C04 C03  DOUB Y N 2  
A1BHP C05 C04  SING Y N 3  
A1BHP C07 N06  SING Y N 4  
A1BHP C09 C08  DOUB Y N 5  
A1BHP C11 C10  DOUB Y N 6  
A1BHP C12 C11  SING Y N 7  
A1BHP C13 C12  DOUB Y N 8  
A1BHP C10 C09  SING Y N 9  
A1BHP N14 C09  SING N N 10 
A1BHP C15 N14  SING N N 11 
A1BHP C16 C15  SING N N 12 
A1BHP N17 C16  SING N N 13 
A1BHP C18 N17  SING N N 14 
A1BHP C19 C18  SING N N 15 
A1BHP C08 C07  SING N N 16 
A1BHP N20 C07  DOUB Y N 17 
A1BHP N06 C05  SING Y N 18 
A1BHP C21 C05  DOUB Y N 19 
A1BHP C22 C21  SING Y N 20 
A1BHP C23 C22  DOUB Y N 21 
A1BHP C03 C02  SING N N 22 
A1BHP N24 C02  SING N N 23 
A1BHP C25 N24  SING N N 24 
A1BHP N26 C25  DOUB Y N 25 
A1BHP C27 N26  SING Y N 26 
A1BHP C28 C27  SING N N 27 
A1BHP C29 C27  DOUB Y N 28 
A1BHP S30 C29  SING Y N 29 
A1BHP C03 C23  SING Y N 30 
A1BHP C04 N20  SING Y N 31 
A1BHP C08 C13  SING Y N 32 
A1BHP N14 C19  SING N N 33 
A1BHP C25 S30  SING Y N 34 
A1BHP C10 H101 SING N N 35 
A1BHP C11 H111 SING N N 36 
A1BHP C12 H121 SING N N 37 
A1BHP C13 H131 SING N N 38 
A1BHP C15 H152 SING N N 39 
A1BHP C15 H151 SING N N 40 
A1BHP C16 H161 SING N N 41 
A1BHP C16 H162 SING N N 42 
A1BHP C18 H182 SING N N 43 
A1BHP C18 H181 SING N N 44 
A1BHP C19 H192 SING N N 45 
A1BHP C19 H191 SING N N 46 
A1BHP C21 H211 SING N N 47 
A1BHP C22 H221 SING N N 48 
A1BHP C23 H231 SING N N 49 
A1BHP C28 H283 SING N N 50 
A1BHP C28 H281 SING N N 51 
A1BHP C28 H282 SING N N 52 
A1BHP C29 H291 SING N N 53 
A1BHP N06 H061 SING N N 54 
A1BHP N17 H171 SING N N 55 
A1BHP N24 H241 SING N N 56 
# 
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 
A1BHP SMILES           ACDLabs              14.52   "Cc1csc(NC(=O)c2cccc3[NH]c(nc32)c2ccccc2N2CCNCC2)n1"                                                                                                                
A1BHP InChI            InChI                1.06    "InChI=1S/C22H22N6OS/c1-14-13-30-22(24-14)27-21(29)16-6-4-7-17-19(16)26-20(25-17)15-5-2-3-8-18(15)28-11-9-23-10-12-28/h2-8,13,23H,9-12H2,1H3,(H,25,26)(H,24,27,29)" 
A1BHP InChIKey         InChI                1.06    XFFHSVKASCGESU-UHFFFAOYSA-N                                                                                                                                         
A1BHP SMILES_CANONICAL CACTVS               3.385   "Cc1csc(NC(=O)c2cccc3[nH]c(nc23)c4ccccc4N5CCNCC5)n1"                                                                                                                
A1BHP SMILES           CACTVS               3.385   "Cc1csc(NC(=O)c2cccc3[nH]c(nc23)c4ccccc4N5CCNCC5)n1"                                                                                                                
A1BHP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1csc(n1)NC(=O)c2cccc3c2nc([nH]3)c4ccccc4N5CCNCC5"                                                                                                                
A1BHP SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1csc(n1)NC(=O)c2cccc3c2nc([nH]3)c4ccccc4N5CCNCC5"                                                                                                                
# 
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 
A1BHP "SYSTEMATIC NAME" ACDLabs              14.52   "(2M)-N-(4-methyl-1,3-thiazol-2-yl)-2-[2-(piperazin-1-yl)phenyl]-1H-1,3-benzimidazole-4-carboxamide" 
A1BHP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(4-methyl-1,3-thiazol-2-yl)-2-(2-piperazin-1-ylphenyl)-1~{H}-benzimidazole-4-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 
A1BHP "Create component" 2024-11-20 RCSB 
A1BHP "Initial release"  2025-11-26 RCSB 
# 
