data_A1BT9
# 
_chem_comp.id                                    A1BT9 
_chem_comp.name                                  "N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}thiophene-2-carboximidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H28 N4 S" 
_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                        440.603 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BT9 
_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        9MWL 
_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 
A1BT9 C02 C1  C 0 1 Y N N N N N -25.665 -2.038 19.848 9.123   2.816  0.604  C02 A1BT9 1  
A1BT9 C03 C2  C 0 1 Y N N N N N -24.305 -1.779 19.683 9.784   1.899  -0.108 C03 A1BT9 2  
A1BT9 C04 C3  C 0 1 Y N N N N N -23.684 -1.035 20.695 9.025   0.831  -0.531 C04 A1BT9 3  
A1BT9 C05 C4  C 0 1 Y N N N N N -24.573 -0.663 21.693 7.721   0.908  -0.142 C05 A1BT9 4  
A1BT9 C06 C5  C 0 1 N N N N N N -24.483 0.070  22.989 6.679   -0.085 -0.447 C06 A1BT9 5  
A1BT9 C11 C6  C 0 1 Y N N N N N -22.907 -1.461 23.884 4.428   -0.893 -0.176 C11 A1BT9 6  
A1BT9 C12 C7  C 0 1 Y N N N N N -23.635 -2.641 23.713 4.771   -2.228 0.001  C12 A1BT9 7  
A1BT9 C13 C8  C 0 1 Y N N N N N -23.003 -3.877 23.760 3.819   -3.213 -0.175 C13 A1BT9 8  
A1BT9 C14 C9  C 0 1 Y N N N N N -21.642 -3.951 24.025 2.525   -2.871 -0.525 C14 A1BT9 9  
A1BT9 C15 C10 C 0 1 Y N N N N N -20.912 -2.783 24.206 2.181   -1.544 -0.702 C15 A1BT9 10 
A1BT9 C16 C11 C 0 1 Y N N N N N -21.539 -1.541 24.131 3.128   -0.554 -0.528 C16 A1BT9 11 
A1BT9 C17 C12 C 0 1 N N N N N N -19.430 -2.874 24.472 0.770   -1.177 -1.084 C17 A1BT9 12 
A1BT9 C19 C13 C 0 1 N N N N N N -17.728 -3.895 25.782 -1.412  -0.607 -0.204 C19 A1BT9 13 
A1BT9 C20 C14 C 0 1 N N N N N N -17.465 -3.953 27.284 -2.210  -0.396 1.084  C20 A1BT9 14 
A1BT9 C21 C15 C 0 1 Y N N N N N -15.990 -4.224 27.457 -3.630  -0.027 0.741  C21 A1BT9 15 
A1BT9 C22 C16 C 0 1 Y N N N N N -15.465 -5.383 26.897 -4.000  1.305  0.679  C22 A1BT9 16 
A1BT9 C23 C17 C 0 1 Y N N N N N -14.110 -5.666 27.037 -5.299  1.649  0.364  C23 A1BT9 17 
A1BT9 C24 C18 C 0 1 Y N N N N N -13.294 -4.784 27.738 -6.239  0.652  0.109  C24 A1BT9 18 
A1BT9 C25 C19 C 0 1 Y N N N N N -13.821 -3.627 28.295 -5.861  -0.687 0.174  C25 A1BT9 19 
A1BT9 C26 C20 C 0 1 Y N N N N N -15.172 -3.347 28.158 -4.558  -1.020 0.484  C26 A1BT9 20 
A1BT9 C27 C21 C 0 1 N N N N N N -15.725 -2.076 28.770 -4.146  -2.468 0.548  C27 A1BT9 21 
A1BT9 C31 C22 C 0 1 Y N N N N N -11.847 -5.073 27.890 -7.637  1.017  -0.229 C31 A1BT9 22 
A1BT9 C32 C23 C 0 1 Y N N N N N -11.055 -4.267 28.700 -8.015  2.356  -0.293 C32 A1BT9 23 
A1BT9 C33 C24 C 0 1 Y N N N N N -9.701  -4.549 28.828 -9.316  2.689  -0.608 C33 A1BT9 24 
A1BT9 C34 C25 C 0 1 Y N N N N N -9.146  -5.629 28.147 -10.245 1.696  -0.859 C34 A1BT9 25 
A1BT9 C35 C26 C 0 1 Y N N N N N -9.942  -6.431 27.336 -9.876  0.364  -0.797 C35 A1BT9 26 
A1BT9 C36 C27 C 0 1 Y N N N N N -11.294 -6.148 27.210 -8.575  0.020  -0.489 C36 A1BT9 27 
A1BT9 N07 N1  N 0 1 N N N N N N -23.502 -0.238 23.842 5.389   0.106  0.006  N07 A1BT9 28 
A1BT9 N08 N2  N 0 1 N N N N N N -25.334 0.964  23.270 6.975   -1.148 -1.148 N08 A1BT9 29 
A1BT9 N18 N3  N 0 1 N N N N N N -19.169 -3.905 25.492 -0.028  -0.967 0.131  N18 A1BT9 30 
A1BT9 N28 N4  N 0 1 N N N N N N -14.909 -1.656 29.927 -4.118  -2.907 1.950  N28 A1BT9 31 
A1BT9 S01 S1  S 0 1 Y N N N N N -26.121 -1.296 21.343 7.483   2.383  0.784  S01 A1BT9 32 
A1BT9 H1  H1  H 0 1 N N N N N N -26.306 -2.591 19.177 9.569   3.711  1.014  H1  A1BT9 33 
A1BT9 H2  H2  H 0 1 N N N N N N -23.759 -2.133 18.821 10.837  1.988  -0.334 H2  A1BT9 34 
A1BT9 H3  H3  H 0 1 N N N N N N -22.634 -0.781 20.698 9.423   0.014  -1.115 H3  A1BT9 35 
A1BT9 H4  H4  H 0 1 N N N N N N -24.700 -2.592 23.542 5.781   -2.495 0.274  H4  A1BT9 36 
A1BT9 H5  H5  H 0 1 N N N N N N -23.570 -4.780 23.590 4.084   -4.251 -0.038 H5  A1BT9 37 
A1BT9 H6  H6  H 0 1 N N N N N N -21.153 -4.912 24.090 1.782   -3.643 -0.661 H6  A1BT9 38 
A1BT9 H7  H7  H 0 1 N N N N N N -20.962 -0.638 24.265 2.859   0.483  -0.666 H7  A1BT9 39 
A1BT9 H8  H8  H 0 1 N N N N N N -18.907 -3.140 23.541 0.781   -0.261 -1.675 H8  A1BT9 40 
A1BT9 H9  H9  H 0 1 N N N N N N -19.063 -1.902 24.833 0.332   -1.983 -1.672 H9  A1BT9 41 
A1BT9 H10 H10 H 0 1 N N N N N N -17.260 -4.767 25.302 -1.866  -1.409 -0.786 H10 A1BT9 42 
A1BT9 H11 H11 H 0 1 N N N N N N -17.287 -2.973 25.376 -1.417  0.314  -0.788 H11 A1BT9 43 
A1BT9 H12 H12 H 0 1 N N N N N N -17.732 -2.994 27.753 -2.205  -1.317 1.669  H12 A1BT9 44 
A1BT9 H13 H13 H 0 1 N N N N N N -18.055 -4.761 27.741 -1.756  0.406  1.666  H13 A1BT9 45 
A1BT9 H14 H14 H 0 1 N N N N N N -16.107 -6.062 26.355 -3.270  2.076  0.877  H14 A1BT9 46 
A1BT9 H15 H15 H 0 1 N N N N N N -13.695 -6.564 26.604 -5.586  2.689  0.316  H15 A1BT9 47 
A1BT9 H16 H16 H 0 1 N N N N N N -13.180 -2.946 28.834 -6.585  -1.463 -0.023 H16 A1BT9 48 
A1BT9 H17 H17 H 0 1 N N N N N N -15.717 -1.278 28.013 -4.861  -3.074 -0.008 H17 A1BT9 49 
A1BT9 H18 H18 H 0 1 N N N N N N -16.758 -2.255 29.103 -3.155  -2.584 0.111  H18 A1BT9 50 
A1BT9 H19 H19 H 0 1 N N N N N N -11.489 -3.429 29.225 -7.290  3.133  -0.096 H19 A1BT9 51 
A1BT9 H20 H20 H 0 1 N N N N N N -9.078  -3.930 29.456 -9.610  3.727  -0.658 H20 A1BT9 52 
A1BT9 H21 H21 H 0 1 N N N N N N -8.093  -5.845 28.249 -11.263 1.961  -1.105 H21 A1BT9 53 
A1BT9 H22 H22 H 0 1 N N N N N N -9.510  -7.268 26.808 -10.606 -0.407 -0.994 H22 A1BT9 54 
A1BT9 H23 H23 H 0 1 N N N N N N -11.918 -6.766 26.581 -8.288  -1.020 -0.441 H23 A1BT9 55 
A1BT9 H24 H24 H 0 1 N N N N N N -23.190 0.465  24.481 5.148   0.934  0.451  H24 A1BT9 56 
A1BT9 H25 H25 H 0 1 N N N N N N -25.166 1.372  24.167 6.273   -1.757 -1.425 H25 A1BT9 57 
A1BT9 H26 H26 H 0 1 N N N N N N -19.685 -3.699 26.324 -0.000  -1.781 0.727  H26 A1BT9 58 
A1BT9 H28 H28 H 0 1 N N N N N N -15.289 -0.817 30.317 -5.009  -2.750 2.396  H28 A1BT9 59 
A1BT9 H29 H29 H 0 1 N N N N N N -14.916 -2.378 30.619 -3.845  -3.876 2.020  H29 A1BT9 60 
# 
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 
A1BT9 C03 C02 DOUB Y N 1  
A1BT9 C03 C04 SING Y N 2  
A1BT9 C02 S01 SING Y N 3  
A1BT9 C04 C05 DOUB Y N 4  
A1BT9 S01 C05 SING Y N 5  
A1BT9 C05 C06 SING N N 6  
A1BT9 C06 N08 DOUB N N 7  
A1BT9 C06 N07 SING N N 8  
A1BT9 C12 C13 DOUB Y N 9  
A1BT9 C12 C11 SING Y N 10 
A1BT9 C13 C14 SING Y N 11 
A1BT9 N07 C11 SING N N 12 
A1BT9 C11 C16 DOUB Y N 13 
A1BT9 C14 C15 DOUB Y N 14 
A1BT9 C16 C15 SING Y N 15 
A1BT9 C15 C17 SING N N 16 
A1BT9 C17 N18 SING N N 17 
A1BT9 N18 C19 SING N N 18 
A1BT9 C19 C20 SING N N 19 
A1BT9 C22 C23 DOUB Y N 20 
A1BT9 C22 C21 SING Y N 21 
A1BT9 C23 C24 SING Y N 22 
A1BT9 C36 C35 DOUB Y N 23 
A1BT9 C36 C31 SING Y N 24 
A1BT9 C20 C21 SING N N 25 
A1BT9 C35 C34 SING Y N 26 
A1BT9 C21 C26 DOUB Y N 27 
A1BT9 C24 C31 SING N N 28 
A1BT9 C24 C25 DOUB Y N 29 
A1BT9 C31 C32 DOUB Y N 30 
A1BT9 C34 C33 DOUB Y N 31 
A1BT9 C26 C25 SING Y N 32 
A1BT9 C26 C27 SING N N 33 
A1BT9 C32 C33 SING Y N 34 
A1BT9 C27 N28 SING N N 35 
A1BT9 C02 H1  SING N N 36 
A1BT9 C03 H2  SING N N 37 
A1BT9 C04 H3  SING N N 38 
A1BT9 C12 H4  SING N N 39 
A1BT9 C13 H5  SING N N 40 
A1BT9 C14 H6  SING N N 41 
A1BT9 C16 H7  SING N N 42 
A1BT9 C17 H8  SING N N 43 
A1BT9 C17 H9  SING N N 44 
A1BT9 C19 H10 SING N N 45 
A1BT9 C19 H11 SING N N 46 
A1BT9 C20 H12 SING N N 47 
A1BT9 C20 H13 SING N N 48 
A1BT9 C22 H14 SING N N 49 
A1BT9 C23 H15 SING N N 50 
A1BT9 C25 H16 SING N N 51 
A1BT9 C27 H17 SING N N 52 
A1BT9 C27 H18 SING N N 53 
A1BT9 C32 H19 SING N N 54 
A1BT9 C33 H20 SING N N 55 
A1BT9 C34 H21 SING N N 56 
A1BT9 C35 H22 SING N N 57 
A1BT9 C36 H23 SING N N 58 
A1BT9 N07 H24 SING N N 59 
A1BT9 N08 H25 SING N N 60 
A1BT9 N18 H26 SING N N 61 
A1BT9 N28 H28 SING N N 62 
A1BT9 N28 H29 SING N N 63 
# 
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 
A1BT9 SMILES           ACDLabs              14.52   "NCc1cc(ccc1CCNCc1cc(ccc1)NC(=N)c1cccs1)c1ccccc1"                                                                                                                    
A1BT9 InChI            InChI                1.06    "InChI=1S/C27H28N4S/c28-18-24-17-23(21-7-2-1-3-8-21)12-11-22(24)13-14-30-19-20-6-4-9-25(16-20)31-27(29)26-10-5-15-32-26/h1-12,15-17,30H,13-14,18-19,28H2,(H2,29,31)" 
A1BT9 InChIKey         InChI                1.06    KUDFPQMUHWPRNK-UHFFFAOYSA-N                                                                                                                                          
A1BT9 SMILES_CANONICAL CACTVS               3.385   "NCc1cc(ccc1CCNCc2cccc(NC(=N)c3sccc3)c2)c4ccccc4"                                                                                                                    
A1BT9 SMILES           CACTVS               3.385   "NCc1cc(ccc1CCNCc2cccc(NC(=N)c3sccc3)c2)c4ccccc4"                                                                                                                    
A1BT9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(\c1cccs1)/Nc2cccc(c2)CNCCc3ccc(cc3CN)c4ccccc4"                                                                                                              
A1BT9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)c2ccc(c(c2)CN)CCNCc3cccc(c3)NC(=N)c4cccs4"                                                                                                                
# 
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 
A1BT9 "SYSTEMATIC NAME" ACDLabs              14.52   "N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}thiophene-2-carboximidamide" 
A1BT9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-[[2-[2-(aminomethyl)-4-phenyl-phenyl]ethylamino]methyl]phenyl]thiophene-2-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 
A1BT9 "Create component" 2025-01-22 RCSB 
A1BT9 "Initial release"  2025-11-26 RCSB 
# 
