data_A1BT5
# 
_chem_comp.id                                    A1BT5 
_chem_comp.name                                  "N-[3-({[2-(4-{[(Z)-imino(1,3-thiazol-5-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-5-carboximidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 N7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-22 
_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                        461.606 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BT5 
_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        9MWH 
_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 
A1BT5 C17 C1  C 0 1 N N N N N N -19.245 -3.139 24.829 -1.705  -1.559 0.971  C17 A1BT5 1  
A1BT5 C11 C2  C 0 1 Y N N N N N -22.722 -1.627 24.158 -5.355  -0.960 0.192  C11 A1BT5 2  
A1BT5 C13 C3  C 0 1 Y N N N N N -22.834 -4.036 24.113 -4.983  -3.324 0.337  C13 A1BT5 3  
A1BT5 C14 C4  C 0 1 Y N N N N N -21.477 -4.125 24.386 -3.647  -3.096 0.609  C14 A1BT5 4  
A1BT5 C12 C5  C 0 1 Y N N N N N -23.456 -2.804 24.028 -5.838  -2.260 0.129  C12 A1BT5 5  
A1BT5 C15 C6  C 0 1 Y N N N N N -20.724 -2.980 24.532 -3.162  -1.803 0.674  C15 A1BT5 6  
A1BT5 C16 C7  C 0 1 Y N N N N N -21.347 -1.730 24.422 -4.012  -0.734 0.466  C16 A1BT5 7  
A1BT5 C19 C8  C 0 1 N N N N N N -17.804 -4.269 26.487 0.479   -1.281 -0.037 C19 A1BT5 8  
A1BT5 C20 C9  C 0 1 N N N N N N -17.277 -5.680 26.769 1.232   -1.245 -1.369 C20 A1BT5 9  
A1BT5 C21 C10 C 0 1 Y N N N N N -15.883 -5.596 27.364 2.697   -1.002 -1.111 C21 A1BT5 10 
A1BT5 C02 C11 C 0 1 Y N N N N N -25.759 -1.913 20.052 -9.714  3.127  -0.631 C02 A1BT5 11 
A1BT5 C04 C12 C 0 1 Y N N N N N -23.747 -1.313 21.076 -9.728  1.264  0.584  C04 A1BT5 12 
A1BT5 C05 C13 C 0 1 Y N N N N N -24.618 -0.832 22.020 -8.448  1.166  0.153  C05 A1BT5 13 
A1BT5 C06 C14 C 0 1 N N N N N N -24.424 -0.151 23.337 -7.498  0.094  0.489  C06 A1BT5 14 
A1BT5 C22 C15 C 0 1 Y N N N N N -15.435 -4.368 27.821 3.183   0.292  -1.059 C22 A1BT5 15 
A1BT5 C23 C16 C 0 1 Y N N N N N -14.163 -4.254 28.361 4.525   0.518  -0.823 C23 A1BT5 16 
A1BT5 C24 C17 C 0 1 Y N N N N N -13.311 -5.347 28.463 5.386   -0.556 -0.638 C24 A1BT5 17 
A1BT5 C25 C18 C 0 1 Y N N N N N -13.762 -6.585 28.006 4.894   -1.854 -0.690 C25 A1BT5 18 
A1BT5 C26 C19 C 0 1 Y N N N N N -15.042 -6.708 27.455 3.551   -2.073 -0.922 C26 A1BT5 19 
A1BT5 C28 C20 C 0 1 N N N N N N -11.375 -4.076 29.077 7.146   0.780  0.318  C28 A1BT5 20 
A1BT5 C32 C21 C 0 1 Y N N N N N -12.531 -1.631 32.045 11.035  1.249  0.465  C32 A1BT5 21 
A1BT5 C34 C22 C 0 1 Y N N N N N -10.662 -2.132 30.745 9.106   2.136  1.132  C34 A1BT5 22 
A1BT5 C35 C23 C 0 1 Y N N N N N -11.530 -3.064 30.182 8.578   1.086  0.460  C35 A1BT5 23 
A1BT5 N03 N1  N 0 1 Y N N N N N -24.396 -1.898 20.015 -10.363 2.324  0.147  N03 A1BT5 24 
A1BT5 N07 N2  N 0 1 N N N N N N -23.334 -0.406 24.071 -6.217  0.119  -0.024 N07 A1BT5 25 
A1BT5 N08 N3  N 0 1 N N N N N N -25.295 0.682  23.702 -7.868  -0.883 1.274  N08 A1BT5 26 
A1BT5 N18 N4  N 0 1 N N N N N N -19.078 -4.301 25.738 -0.949  -1.518 -0.288 N18 A1BT5 27 
A1BT5 N27 N5  N 0 1 N N N N N N -12.073 -5.220 29.019 6.745   -0.331 -0.400 N27 A1BT5 28 
A1BT5 N29 N6  N 0 1 N N N N N N -10.515 -3.840 28.187 6.253   1.557  0.870  N29 A1BT5 29 
A1BT5 N33 N7  N 0 1 Y N N N N N -11.223 -1.378 31.745 10.417  2.185  1.108  N33 A1BT5 30 
A1BT5 S01 S1  S 0 1 Y N N N N N -26.227 -1.151 21.527 -8.124  2.553  -0.885 S01 A1BT5 31 
A1BT5 S31 S2  S 0 1 Y N N N N N -13.048 -2.899 30.995 9.912   0.155  -0.217 S31 A1BT5 32 
A1BT5 H1  H1  H 0 1 N N N N N N -18.694 -3.316 23.893 -1.595  -0.608 1.492  H1  A1BT5 33 
A1BT5 H2  H2  H 0 1 N N N N N N -18.862 -2.229 25.314 -1.322  -2.363 1.598  H2  A1BT5 34 
A1BT5 H3  H3  H 0 1 N N N N N N -23.410 -4.937 23.965 -5.358  -4.336 0.288  H3  A1BT5 35 
A1BT5 H4  H4  H 0 1 N N N N N N -21.010 -5.094 24.484 -2.980  -3.930 0.772  H4  A1BT5 36 
A1BT5 H5  H5  H 0 1 N N N N N N -24.522 -2.754 23.859 -6.882  -2.439 -0.083 H5  A1BT5 37 
A1BT5 H6  H6  H 0 1 N N N N N N -20.760 -0.831 24.542 -3.633  0.276  0.516  H6  A1BT5 38 
A1BT5 H7  H7  H 0 1 N N N N N N -17.056 -3.721 25.895 0.877   -2.084 0.583  H7  A1BT5 39 
A1BT5 H8  H8  H 0 1 N N N N N N -17.966 -3.751 27.444 0.604   -0.328 0.477  H8  A1BT5 40 
A1BT5 H9  H9  H 0 1 N N N N N N -17.948 -6.186 27.479 1.106   -2.197 -1.883 H9  A1BT5 41 
A1BT5 H10 H10 H 0 1 N N N N N N -17.240 -6.251 25.830 0.834   -0.442 -1.989 H10 A1BT5 42 
A1BT5 H11 H11 H 0 1 N N N N N N -26.419 -2.323 19.302 -10.119 4.030  -1.063 H11 A1BT5 43 
A1BT5 H12 H12 H 0 1 N N N N N N -22.673 -1.240 21.157 -10.183 0.536  1.239  H12 A1BT5 44 
A1BT5 H13 H13 H 0 1 N N N N N N -16.075 -3.501 27.757 2.513   1.126  -1.204 H13 A1BT5 45 
A1BT5 H14 H14 H 0 1 N N N N N N -13.825 -3.290 28.712 4.904   1.528  -0.784 H14 A1BT5 46 
A1BT5 H15 H15 H 0 1 N N N N N N -13.121 -7.451 28.078 5.562   -2.691 -0.547 H15 A1BT5 47 
A1BT5 H16 H16 H 0 1 N N N N N N -15.382 -7.669 27.098 3.167   -3.082 -0.959 H16 A1BT5 48 
A1BT5 H17 H17 H 0 1 N N N N N N -13.127 -1.133 32.795 12.107  1.172  0.368  H17 A1BT5 49 
A1BT5 H18 H18 H 0 1 N N N N N N -9.638  -2.013 30.423 8.501   2.871  1.642  H18 A1BT5 50 
A1BT5 H19 H19 H 0 1 N N N N N N -22.939 0.350  24.593 -5.915  0.887  -0.535 H19 A1BT5 51 
A1BT5 H20 H20 H 0 1 N N N N N N -25.065 1.105  24.578 -7.218  -1.539 1.571  H20 A1BT5 52 
A1BT5 H21 H21 H 0 1 N N N N N N -19.833 -4.304 26.393 -1.087  -2.363 -0.821 H21 A1BT5 53 
A1BT5 H23 H23 H 0 1 N N N N N N -11.655 -6.039 29.412 7.407   -0.954 -0.738 H23 A1BT5 54 
A1BT5 H24 H24 H 0 1 N N N N N N -10.037 -2.977 28.348 6.534   2.337  1.373  H24 A1BT5 55 
# 
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 
A1BT5 N03 C02 DOUB Y N 1  
A1BT5 N03 C04 SING Y N 2  
A1BT5 C02 S01 SING Y N 3  
A1BT5 C04 C05 DOUB Y N 4  
A1BT5 S01 C05 SING Y N 5  
A1BT5 C05 C06 SING N N 6  
A1BT5 C06 N08 DOUB N N 7  
A1BT5 C06 N07 SING N N 8  
A1BT5 C12 C13 DOUB Y N 9  
A1BT5 C12 C11 SING Y N 10 
A1BT5 N07 C11 SING N N 11 
A1BT5 C13 C14 SING Y N 12 
A1BT5 C11 C16 DOUB Y N 13 
A1BT5 C14 C15 DOUB Y N 14 
A1BT5 C16 C15 SING Y N 15 
A1BT5 C15 C17 SING N N 16 
A1BT5 C17 N18 SING N N 17 
A1BT5 N18 C19 SING N N 18 
A1BT5 C19 C20 SING N N 19 
A1BT5 C20 C21 SING N N 20 
A1BT5 C21 C26 DOUB Y N 21 
A1BT5 C21 C22 SING Y N 22 
A1BT5 C26 C25 SING Y N 23 
A1BT5 C22 C23 DOUB Y N 24 
A1BT5 C25 C24 DOUB Y N 25 
A1BT5 N29 C28 DOUB N N 26 
A1BT5 C23 C24 SING Y N 27 
A1BT5 C24 N27 SING N N 28 
A1BT5 N27 C28 SING N N 29 
A1BT5 C28 C35 SING N N 30 
A1BT5 C35 C34 DOUB Y N 31 
A1BT5 C35 S31 SING Y N 32 
A1BT5 C34 N33 SING Y N 33 
A1BT5 S31 C32 SING Y N 34 
A1BT5 N33 C32 DOUB Y N 35 
A1BT5 C17 H1  SING N N 36 
A1BT5 C17 H2  SING N N 37 
A1BT5 C13 H3  SING N N 38 
A1BT5 C14 H4  SING N N 39 
A1BT5 C12 H5  SING N N 40 
A1BT5 C16 H6  SING N N 41 
A1BT5 C19 H7  SING N N 42 
A1BT5 C19 H8  SING N N 43 
A1BT5 C20 H9  SING N N 44 
A1BT5 C20 H10 SING N N 45 
A1BT5 C02 H11 SING N N 46 
A1BT5 C04 H12 SING N N 47 
A1BT5 C22 H13 SING N N 48 
A1BT5 C23 H14 SING N N 49 
A1BT5 C25 H15 SING N N 50 
A1BT5 C26 H16 SING N N 51 
A1BT5 C32 H17 SING N N 52 
A1BT5 C34 H18 SING N N 53 
A1BT5 N07 H19 SING N N 54 
A1BT5 N08 H20 SING N N 55 
A1BT5 N18 H21 SING N N 56 
A1BT5 N27 H23 SING N N 57 
A1BT5 N29 H24 SING N N 58 
# 
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 
A1BT5 SMILES           ACDLabs              14.52   "N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1cncs1)c1cncs1"                                                                                                                      
A1BT5 InChI            InChI                1.06    "InChI=1S/C23H23N7S2/c24-22(20-12-27-14-31-20)29-18-6-4-16(5-7-18)8-9-26-11-17-2-1-3-19(10-17)30-23(25)21-13-28-15-32-21/h1-7,10,12-15,26H,8-9,11H2,(H2,24,29)(H2,25,30)" 
A1BT5 InChIKey         InChI                1.06    OSSYPEGNXRITFY-UHFFFAOYSA-N                                                                                                                                               
A1BT5 SMILES_CANONICAL CACTVS               3.385   "N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3scnc3)c2)cc1)c4scnc4"                                                                                                                      
A1BT5 SMILES           CACTVS               3.385   "N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3scnc3)c2)cc1)c4scnc4"                                                                                                                      
A1BT5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(/c1cncs1)\Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4cncs4"                                                                                                          
A1BT5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)NC(=N)c2cncs2)CNCCc3ccc(cc3)NC(=N)c4cncs4"                                                                                                                    
# 
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 
A1BT5 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-({[2-(4-{[(Z)-imino(1,3-thiazol-5-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-5-carboximidamide"     
A1BT5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[4-[2-[[3-[[~{C}-(1,3-thiazol-5-yl)carbonimidoyl]amino]phenyl]methylamino]ethyl]phenyl]-1,3-thiazole-5-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BT5 "Create component" 2025-01-22 RCSB 
A1BT5 "Initial release"  2025-11-26 RCSB 
# 
