data_A1BTX
# 
_chem_comp.id                                    A1BTX 
_chem_comp.name                                  "N-[3-({[2-(3-{[(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                     2025-01-20 
_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                        461.606 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTX 
_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        9MWI 
_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 
A1BTX C02 C1  C 0 1 Y N N N N N -25.210 -1.820 19.937 -10.346 -1.797 0.080  C02 A1BTX 1  
A1BTX C04 C2  C 0 1 Y N N N N N -23.463 -1.008 21.239 -9.802  0.223  -0.677 C04 A1BTX 2  
A1BTX C05 C3  C 0 1 Y N N N N N -24.518 -0.620 22.051 -8.564  -0.133 -0.262 C05 A1BTX 3  
A1BTX C06 C4  C 0 1 N N N N N N -24.581 0.050  23.401 -7.346  0.688  -0.360 C06 A1BTX 4  
A1BTX C11 C5  C 0 1 Y N N N N N -23.083 -1.569 24.298 -5.013  1.020  0.127  C11 A1BTX 5  
A1BTX C12 C6  C 0 1 Y N N N N N -23.774 -2.750 24.012 -5.115  2.330  0.579  C12 A1BTX 6  
A1BTX C13 C7  C 0 1 Y N N N N N -23.101 -3.963 23.998 -3.997  3.141  0.599  C13 A1BTX 7  
A1BTX C14 C8  C 0 1 Y N N N N N -21.745 -4.019 24.308 -2.777  2.650  0.169  C14 A1BTX 8  
A1BTX C15 C9  C 0 1 Y N N N N N -21.051 -2.859 24.596 -2.673  1.347  -0.282 C15 A1BTX 9  
A1BTX C16 C10 C 0 1 Y N N N N N -21.720 -1.642 24.602 -3.786  0.529  -0.299 C16 A1BTX 10 
A1BTX C17 C11 C 0 1 N N N N N N -19.580 -2.936 24.920 -1.342  0.817  -0.750 C17 A1BTX 11 
A1BTX C19 C12 C 0 1 N N N N N N -17.978 -3.804 26.517 0.679   -0.307 -0.033 C19 A1BTX 12 
A1BTX C20 C13 C 0 1 N N N N N N -17.838 -4.703 27.735 1.394   -0.917 1.174  C20 A1BTX 13 
A1BTX C21 C14 C 0 1 Y N N N N N -16.389 -4.882 28.124 2.733   -1.460 0.744  C21 A1BTX 14 
A1BTX C22 C15 C 0 1 Y N N N N N -15.694 -5.986 27.644 2.840   -2.767 0.305  C22 A1BTX 15 
A1BTX C23 C16 C 0 1 Y N N N N N -14.360 -6.178 27.984 4.066   -3.268 -0.091 C23 A1BTX 16 
A1BTX C24 C17 C 0 1 Y N N N N N -13.732 -5.262 28.815 5.189   -2.465 -0.048 C24 A1BTX 17 
A1BTX C25 C18 C 0 1 Y N N N N N -14.408 -4.138 29.307 5.085   -1.152 0.393  C25 A1BTX 18 
A1BTX C26 C19 C 0 1 Y N N N N N -15.754 -3.966 28.960 3.850   -0.649 0.783  C26 A1BTX 19 
A1BTX C28 C20 C 0 1 N N N N N N -12.522 -2.802 30.109 7.182   -0.437 -0.548 C28 A1BTX 20 
A1BTX C32 C21 C 0 1 Y N N N N N -11.989 0.159  32.719 10.402  1.682  0.163  C32 A1BTX 21 
A1BTX C34 C22 C 0 1 Y N N N N N -11.083 -0.658 30.728 9.471   0.294  -1.306 C34 A1BTX 22 
A1BTX C35 C23 C 0 1 Y N N N N N -12.090 -1.605 30.891 8.448   0.303  -0.419 C35 A1BTX 23 
A1BTX N03 N1  N 0 1 Y N N N N N -23.869 -1.639 20.106 -10.720 -0.692 -0.476 N03 A1BTX 24 
A1BTX N07 N2  N 0 1 N N N N N N -23.719 -0.359 24.338 -6.143  0.197  0.105  N07 A1BTX 25 
A1BTX N08 N3  N 0 1 N N N N N N -25.405 0.984  23.663 -7.405  1.882  -0.888 N08 A1BTX 26 
A1BTX N18 N4  N 0 1 N N N N N N -19.385 -3.837 26.078 -0.625  0.222  0.386  N18 A1BTX 27 
A1BTX N27 N5  N 0 1 N N N N N N -13.805 -3.224 30.141 6.219   -0.336 0.437  N27 A1BTX 28 
A1BTX N29 N6  N 0 1 N N N N N N -11.626 -3.383 29.434 6.969   -1.189 -1.595 N29 A1BTX 29 
A1BTX N33 N7  N 0 1 Y N N N N N -11.054 0.285  31.729 10.491  1.041  -0.956 N33 A1BTX 30 
A1BTX S01 S1  S 0 1 Y N N N N N -25.979 -1.137 21.318 -8.670  -1.756 0.415  S01 A1BTX 31 
A1BTX S31 S2  S 0 1 Y N N N N N -12.947 -1.239 32.343 8.904   1.356  0.918  S31 A1BTX 32 
A1BTX H1  H1  H 0 1 N N N N N N -25.696 -2.299 19.099 -10.999 -2.627 0.305  H1  A1BTX 33 
A1BTX H2  H2  H 0 1 N N N N N N -22.426 -0.827 21.482 -10.016 1.178  -1.134 H2  A1BTX 34 
A1BTX H3  H3  H 0 1 N N N N N N -24.833 -2.718 23.802 -6.067  2.714  0.914  H3  A1BTX 35 
A1BTX H4  H4  H 0 1 N N N N N N -23.632 -4.869 23.745 -4.075  4.159  0.950  H4  A1BTX 36 
A1BTX H5  H5  H 0 1 N N N N N N -21.234 -4.971 24.323 -1.905  3.286  0.185  H5  A1BTX 37 
A1BTX H6  H6  H 0 1 N N N N N N -21.180 -0.739 24.845 -3.702  -0.490 -0.647 H6  A1BTX 38 
A1BTX H7  H7  H 0 1 N N N N N N -19.032 -3.329 24.051 -1.502  0.059  -1.516 H7  A1BTX 39 
A1BTX H8  H8  H 0 1 N N N N N N -19.204 -1.932 25.167 -0.751  1.634  -1.164 H8  A1BTX 40 
A1BTX H9  H9  H 0 1 N N N N N N -17.327 -4.169 25.709 1.285   0.502  -0.443 H9  A1BTX 41 
A1BTX H10 H10 H 0 1 N N N N N N -17.694 -2.774 26.780 0.534   -1.073 -0.795 H10 A1BTX 42 
A1BTX H11 H11 H 0 1 N N N N N N -18.382 -4.251 28.578 1.540   -0.151 1.935  H11 A1BTX 43 
A1BTX H12 H12 H 0 1 N N N N N N -18.271 -5.688 27.505 0.789   -1.726 1.584  H12 A1BTX 44 
A1BTX H13 H13 H 0 1 N N N N N N -16.193 -6.698 27.004 1.964   -3.397 0.271  H13 A1BTX 45 
A1BTX H14 H14 H 0 1 N N N N N N -13.818 -7.032 27.605 4.147   -4.289 -0.433 H14 A1BTX 46 
A1BTX H15 H15 H 0 1 N N N N N N -12.699 -5.419 29.089 6.147   -2.857 -0.356 H15 A1BTX 47 
A1BTX H16 H16 H 0 1 N N N N N N -16.303 -3.118 29.343 3.765   0.373  1.122  H16 A1BTX 48 
A1BTX H17 H17 H 0 1 N N N N N N -12.109 0.808  33.574 11.168  2.328  0.566  H17 A1BTX 49 
A1BTX H18 H18 H 0 1 N N N N N N -10.393 -0.663 29.898 9.448   -0.277 -2.222 H18 A1BTX 50 
A1BTX H19 H19 H 0 1 N N N N N N -23.530 0.251  25.107 -6.081  -0.719 0.417  H19 A1BTX 51 
A1BTX H20 H20 H 0 1 N N N N N N -25.303 1.322  24.599 -6.618  2.449  -0.893 H20 A1BTX 52 
A1BTX H21 H21 H 0 1 N N N N N N -19.973 -3.540 26.830 -0.521  0.887  1.137  H21 A1BTX 53 
A1BTX H23 H23 H 0 1 N N N N N N -14.384 -2.826 30.853 6.331   0.301  1.160  H23 A1BTX 54 
A1BTX H24 H24 H 0 1 N N N N N N -10.736 -2.937 29.530 7.644   -1.260 -2.287 H24 A1BTX 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 
A1BTX C02 N03 DOUB Y N 1  
A1BTX C02 S01 SING Y N 2  
A1BTX N03 C04 SING Y N 3  
A1BTX C04 C05 DOUB Y N 4  
A1BTX S01 C05 SING Y N 5  
A1BTX C05 C06 SING N N 6  
A1BTX C06 N08 DOUB N N 7  
A1BTX C06 N07 SING N N 8  
A1BTX C13 C12 DOUB Y N 9  
A1BTX C13 C14 SING Y N 10 
A1BTX C12 C11 SING Y N 11 
A1BTX C11 N07 SING N N 12 
A1BTX C11 C16 DOUB Y N 13 
A1BTX C14 C15 DOUB Y N 14 
A1BTX C15 C16 SING Y N 15 
A1BTX C15 C17 SING N N 16 
A1BTX C17 N18 SING N N 17 
A1BTX N18 C19 SING N N 18 
A1BTX C19 C20 SING N N 19 
A1BTX C22 C23 DOUB Y N 20 
A1BTX C22 C21 SING Y N 21 
A1BTX C20 C21 SING N N 22 
A1BTX C23 C24 SING Y N 23 
A1BTX C21 C26 DOUB Y N 24 
A1BTX C24 C25 DOUB Y N 25 
A1BTX C26 C25 SING Y N 26 
A1BTX C25 N27 SING N N 27 
A1BTX N29 C28 DOUB N N 28 
A1BTX C28 N27 SING N N 29 
A1BTX C28 C35 SING N N 30 
A1BTX C34 C35 DOUB Y N 31 
A1BTX C34 N33 SING Y N 32 
A1BTX C35 S31 SING Y N 33 
A1BTX N33 C32 DOUB Y N 34 
A1BTX S31 C32 SING Y N 35 
A1BTX C02 H1  SING N N 36 
A1BTX C04 H2  SING N N 37 
A1BTX C12 H3  SING N N 38 
A1BTX C13 H4  SING N N 39 
A1BTX C14 H5  SING N N 40 
A1BTX C16 H6  SING N N 41 
A1BTX C17 H7  SING N N 42 
A1BTX C17 H8  SING N N 43 
A1BTX C19 H9  SING N N 44 
A1BTX C19 H10 SING N N 45 
A1BTX C20 H11 SING N N 46 
A1BTX C20 H12 SING N N 47 
A1BTX C22 H13 SING N N 48 
A1BTX C23 H14 SING N N 49 
A1BTX C24 H15 SING N N 50 
A1BTX C26 H16 SING N N 51 
A1BTX C32 H17 SING N N 52 
A1BTX C34 H18 SING N N 53 
A1BTX N07 H19 SING N N 54 
A1BTX N08 H20 SING N N 55 
A1BTX N18 H21 SING N N 56 
A1BTX N27 H23 SING N N 57 
A1BTX 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 
A1BTX SMILES           ACDLabs              14.52   "N=C(Nc1cccc(c1)CCNCc1cc(ccc1)NC(=N)c1cncs1)c1cncs1"                                                                                                                        
A1BTX InChI            InChI                1.06    "InChI=1S/C23H23N7S2/c24-22(20-12-27-14-31-20)29-18-5-1-3-16(9-18)7-8-26-11-17-4-2-6-19(10-17)30-23(25)21-13-28-15-32-21/h1-6,9-10,12-15,26H,7-8,11H2,(H2,24,29)(H2,25,30)" 
A1BTX InChIKey         InChI                1.06    SZSIFQHTAHJELX-UHFFFAOYSA-N                                                                                                                                                 
A1BTX SMILES_CANONICAL CACTVS               3.385   "N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3scnc3)c2)c1)c4scnc4"                                                                                                                        
A1BTX SMILES           CACTVS               3.385   "N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3scnc3)c2)c1)c4scnc4"                                                                                                                        
A1BTX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(/c1cncs1)\Nc2cccc(c2)CCNCc3cccc(c3)N/C(=N/[H])/c4cncs4"                                                                                                            
A1BTX SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)NC(=N)c2cncs2)CCNCc3cccc(c3)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 
A1BTX "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-({[2-(3-{[(Z)-imino(1,3-thiazol-5-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-5-carboximidamide"     
A1BTX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-[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 
A1BTX "Create component" 2025-01-20 RCSB 
A1BTX "Initial release"  2025-11-26 RCSB 
# 
