data_A1BT2
# 
_chem_comp.id                                    A1BT2 
_chem_comp.name                                  "N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}furan-2-carboximidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H28 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-21 
_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                        424.537 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BT2 
_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        9MWC 
_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 
A1BT2 C02 C1  C 0 1 Y N N N N N -14.677 -1.916 -42.249 8.943   2.977  0.863  C02 A1BT2 1  
A1BT2 C03 C2  C 0 1 Y N N N N N -13.382 -1.683 -42.674 9.903   2.321  0.178  C03 A1BT2 2  
A1BT2 C04 C3  C 0 1 Y N N N N N -12.733 -0.893 -41.755 9.303   1.179  -0.382 C04 A1BT2 3  
A1BT2 C05 C4  C 0 1 Y N N N N N -13.653 -0.667 -40.779 7.994   1.199  -0.005 C05 A1BT2 4  
A1BT2 C06 C5  C 0 1 N N N N N N -13.589 0.076  -39.500 6.977   0.196  -0.360 C06 A1BT2 5  
A1BT2 C11 C6  C 0 1 Y N N N N N -11.579 -0.959 -38.735 4.744   -0.674 -0.139 C11 A1BT2 6  
A1BT2 C12 C7  C 0 1 Y N N N N N -12.009 -2.288 -38.826 5.116   -2.007 -0.016 C12 A1BT2 7  
A1BT2 C13 C8  C 0 1 Y N N N N N -11.093 -3.337 -38.751 4.189   -3.005 -0.239 C13 A1BT2 8  
A1BT2 C14 C9  C 0 1 Y N N N N N -9.740  -3.057 -38.562 2.890   -2.679 -0.585 C14 A1BT2 9  
A1BT2 C15 C10 C 0 1 Y N N N N N -9.304  -1.734 -38.464 2.516   -1.354 -0.709 C15 A1BT2 10 
A1BT2 C16 C11 C 0 1 Y N N N N N -10.225 -0.690 -38.552 3.439   -0.351 -0.487 C16 A1BT2 11 
A1BT2 C17 C12 C 0 1 N N N N N N -7.828  -1.458 -38.249 1.100   -1.003 -1.087 C17 A1BT2 12 
A1BT2 C19 C13 C 0 1 N N N N N N -5.943  -2.287 -36.873 -1.101  -0.521 -0.200 C19 A1BT2 13 
A1BT2 C20 C14 C 0 1 N N N N N N -5.614  -2.233 -35.373 -1.913  -0.384 1.089  C20 A1BT2 14 
A1BT2 C21 C15 C 0 1 Y N N N N N -4.248  -2.854 -35.204 -3.339  -0.033 0.750  C21 A1BT2 15 
A1BT2 C22 C16 C 0 1 Y N N N N N -4.137  -4.197 -35.534 -3.739  1.291  0.741  C22 A1BT2 16 
A1BT2 C23 C17 C 0 1 Y N N N N N -2.916  -4.841 -35.420 -5.044  1.618  0.431  C23 A1BT2 17 
A1BT2 C24 C18 C 0 1 Y N N N N N -1.796  -4.151 -34.975 -5.958  0.612  0.128  C24 A1BT2 18 
A1BT2 C25 C19 C 0 1 Y N N N N N -1.898  -2.795 -34.665 -5.550  -0.720 0.138  C25 A1BT2 19 
A1BT2 C26 C20 C 0 1 Y N N N N N -3.130  -2.145 -34.766 -4.241  -1.036 0.444  C26 A1BT2 20 
A1BT2 C27 C21 C 0 1 N N N N N N -3.211  -0.678 -34.404 -3.796  -2.476 0.450  C27 A1BT2 21 
A1BT2 C31 C22 C 0 1 Y N N N N N -0.505  -4.893 -34.924 -7.363  0.957  -0.205 C31 A1BT2 22 
A1BT2 C32 C23 C 0 1 Y N N N N N 0.560   -4.404 -35.679 -8.279  -0.050 -0.503 C32 A1BT2 23 
A1BT2 C33 C24 C 0 1 Y N N N N N 1.779   -5.069 -35.700 -9.584  0.278  -0.812 C33 A1BT2 24 
A1BT2 C34 C25 C 0 1 Y N N N N N 1.924   -6.245 -34.976 -9.982  1.602  -0.826 C34 A1BT2 25 
A1BT2 C35 C26 C 0 1 Y N N N N N 0.854   -6.752 -34.241 -9.077  2.605  -0.531 C35 A1BT2 26 
A1BT2 C36 C27 C 0 1 Y N N N N N -0.368  -6.085 -34.222 -7.771  2.289  -0.215 C36 A1BT2 27 
A1BT2 N07 N1  N 0 1 N N N N N N -12.450 0.081  -38.794 5.680   0.339  0.091  N07 A1BT2 28 
A1BT2 N08 N2  N 0 1 N N N N N N -14.613 0.715  -39.134 7.302   -0.829 -1.101 N08 A1BT2 29 
A1BT2 N18 N3  N 0 1 N N N N N N -7.401  -2.266 -37.086 0.289   -0.863 0.130  N18 A1BT2 30 
A1BT2 N28 N4  N 0 1 N N N N N N -4.158  -0.446 -33.303 -3.767  -2.974 1.831  N28 A1BT2 31 
A1BT2 O01 O1  O 0 1 Y N N N N N -14.840 -1.276 -41.041 7.792   2.298  0.750  O01 A1BT2 32 
A1BT2 H1  H1  H 0 1 N N N N N N -15.425 -2.495 -42.770 9.079   3.896  1.414  H1  A1BT2 33 
A1BT2 H2  H2  H 0 1 N N N N N N -12.948 -2.063 -43.587 10.936  2.617  0.079  H2  A1BT2 34 
A1BT2 H3  H3  H 0 1 N N N N N N -11.716 -0.531 -41.798 9.787   0.431  -0.992 H3  A1BT2 35 
A1BT2 H4  H4  H 0 1 N N N N N N -13.059 -2.503 -38.955 6.131   -2.262 0.254  H4  A1BT2 36 
A1BT2 H5  H5  H 0 1 N N N N N N -11.429 -4.360 -38.839 4.477   -4.041 -0.143 H5  A1BT2 37 
A1BT2 H6  H6  H 0 1 N N N N N N -9.027  -3.866 -38.491 2.166   -3.462 -0.760 H6  A1BT2 38 
A1BT2 H7  H7  H 0 1 N N N N N N -9.886  0.333  -38.478 3.146   0.684  -0.583 H7  A1BT2 39 
A1BT2 H8  H8  H 0 1 N N N N N N -7.255  -1.749 -39.142 1.093   -0.063 -1.638 H8  A1BT2 40 
A1BT2 H9  H9  H 0 1 N N N N N N -7.670  -0.389 -38.045 0.684   -1.794 -1.712 H9  A1BT2 41 
A1BT2 H10 H10 H 0 1 N N N N N N -5.529  -3.212 -37.301 -1.532  -1.309 -0.819 H10 A1BT2 42 
A1BT2 H11 H11 H 0 1 N N N N N N -5.492  -1.417 -37.373 -1.123  0.422  -0.746 H11 A1BT2 43 
A1BT2 H12 H12 H 0 1 N N N N N N -5.601  -1.189 -35.025 -1.891  -1.328 1.634  H12 A1BT2 44 
A1BT2 H13 H13 H 0 1 N N N N N N -6.362  -2.801 -34.800 -1.482  0.403  1.708  H13 A1BT2 45 
A1BT2 H14 H14 H 0 1 N N N N N N -5.003  -4.741 -35.880 -3.029  2.070  0.976  H14 A1BT2 46 
A1BT2 H15 H15 H 0 1 N N N N N N -2.834  -5.886 -35.679 -5.355  2.652  0.425  H15 A1BT2 47 
A1BT2 H16 H16 H 0 1 N N N N N N -1.023  -2.247 -34.347 -6.255  -1.504 -0.096 H16 A1BT2 48 
A1BT2 H17 H17 H 0 1 N N N N N N -2.214  -0.330 -34.097 -4.493  -3.074 -0.137 H17 A1BT2 49 
A1BT2 H18 H18 H 0 1 N N N N N N -3.542  -0.110 -35.286 -2.799  -2.550 0.016  H18 A1BT2 50 
A1BT2 H19 H19 H 0 1 N N N N N N 0.436   -3.498 -36.254 -7.968  -1.084 -0.493 H19 A1BT2 51 
A1BT2 H20 H20 H 0 1 N N N N N N 2.605   -4.676 -36.273 -10.294 -0.502 -1.043 H20 A1BT2 52 
A1BT2 H21 H21 H 0 1 N N N N N N 2.869   -6.768 -34.983 -11.004 1.853  -1.068 H21 A1BT2 53 
A1BT2 H22 H22 H 0 1 N N N N N N 0.973   -7.669 -33.682 -9.394  3.638  -0.544 H22 A1BT2 54 
A1BT2 H23 H23 H 0 1 N N N N N N -1.201  -6.490 -33.667 -7.066  3.073  0.019  H23 A1BT2 55 
A1BT2 H24 H24 H 0 1 N N N N N N -12.226 0.906  -38.276 5.417   1.141  0.568  H24 A1BT2 56 
A1BT2 H25 H25 H 0 1 N N N N N N -14.461 1.207  -38.276 6.616   -1.442 -1.409 H25 A1BT2 57 
A1BT2 H26 H26 H 0 1 N N N N N N -7.833  -1.890 -36.266 0.331   -1.701 0.691  H26 A1BT2 58 
A1BT2 H28 H28 H 0 1 N N N N N N -4.188  0.530  -33.089 -4.665  -2.856 2.277  H28 A1BT2 59 
A1BT2 H29 H29 H 0 1 N N N N N N -5.069  -0.755 -33.576 -3.471  -3.938 1.862  H29 A1BT2 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 
A1BT2 C03 C02 DOUB Y N 1  
A1BT2 C03 C04 SING Y N 2  
A1BT2 C02 O01 SING Y N 3  
A1BT2 C04 C05 DOUB Y N 4  
A1BT2 O01 C05 SING Y N 5  
A1BT2 C05 C06 SING N N 6  
A1BT2 C06 N08 DOUB N N 7  
A1BT2 C06 N07 SING N N 8  
A1BT2 C12 C13 DOUB Y N 9  
A1BT2 C12 C11 SING Y N 10 
A1BT2 N07 C11 SING N N 11 
A1BT2 C13 C14 SING Y N 12 
A1BT2 C11 C16 DOUB Y N 13 
A1BT2 C14 C15 DOUB Y N 14 
A1BT2 C16 C15 SING Y N 15 
A1BT2 C15 C17 SING N N 16 
A1BT2 C17 N18 SING N N 17 
A1BT2 N18 C19 SING N N 18 
A1BT2 C19 C20 SING N N 19 
A1BT2 C33 C32 DOUB Y N 20 
A1BT2 C33 C34 SING Y N 21 
A1BT2 C32 C31 SING Y N 22 
A1BT2 C22 C23 DOUB Y N 23 
A1BT2 C22 C21 SING Y N 24 
A1BT2 C23 C24 SING Y N 25 
A1BT2 C20 C21 SING N N 26 
A1BT2 C21 C26 DOUB Y N 27 
A1BT2 C34 C35 DOUB Y N 28 
A1BT2 C24 C31 SING N N 29 
A1BT2 C24 C25 DOUB Y N 30 
A1BT2 C31 C36 DOUB Y N 31 
A1BT2 C26 C25 SING Y N 32 
A1BT2 C26 C27 SING N N 33 
A1BT2 C27 N28 SING N N 34 
A1BT2 C35 C36 SING Y N 35 
A1BT2 C02 H1  SING N N 36 
A1BT2 C03 H2  SING N N 37 
A1BT2 C04 H3  SING N N 38 
A1BT2 C12 H4  SING N N 39 
A1BT2 C13 H5  SING N N 40 
A1BT2 C14 H6  SING N N 41 
A1BT2 C16 H7  SING N N 42 
A1BT2 C17 H8  SING N N 43 
A1BT2 C17 H9  SING N N 44 
A1BT2 C19 H10 SING N N 45 
A1BT2 C19 H11 SING N N 46 
A1BT2 C20 H12 SING N N 47 
A1BT2 C20 H13 SING N N 48 
A1BT2 C22 H14 SING N N 49 
A1BT2 C23 H15 SING N N 50 
A1BT2 C25 H16 SING N N 51 
A1BT2 C27 H17 SING N N 52 
A1BT2 C27 H18 SING N N 53 
A1BT2 C32 H19 SING N N 54 
A1BT2 C33 H20 SING N N 55 
A1BT2 C34 H21 SING N N 56 
A1BT2 C35 H22 SING N N 57 
A1BT2 C36 H23 SING N N 58 
A1BT2 N07 H24 SING N N 59 
A1BT2 N08 H25 SING N N 60 
A1BT2 N18 H26 SING N N 61 
A1BT2 N28 H28 SING N N 62 
A1BT2 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 
A1BT2 SMILES           ACDLabs              14.52   "NCc1cc(ccc1CCNCc1cc(ccc1)NC(=N)c1ccco1)c1ccccc1"                                                                                                                    
A1BT2 InChI            InChI                1.06    "InChI=1S/C27H28N4O/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)" 
A1BT2 InChIKey         InChI                1.06    MTGGJCCMEJXQKQ-UHFFFAOYSA-N                                                                                                                                          
A1BT2 SMILES_CANONICAL CACTVS               3.385   "NCc1cc(ccc1CCNCc2cccc(NC(=N)c3occc3)c2)c4ccccc4"                                                                                                                    
A1BT2 SMILES           CACTVS               3.385   "NCc1cc(ccc1CCNCc2cccc(NC(=N)c3occc3)c2)c4ccccc4"                                                                                                                    
A1BT2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(\c1ccco1)/Nc2cccc(c2)CNCCc3ccc(cc3CN)c4ccccc4"                                                                                                              
A1BT2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)c2ccc(c(c2)CN)CCNCc3cccc(c3)NC(=N)c4ccco4"                                                                                                                
# 
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 
A1BT2 "SYSTEMATIC NAME" ACDLabs              14.52   "N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}furan-2-carboximidamide" 
A1BT2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-[[2-[2-(aminomethyl)-4-phenyl-phenyl]ethylamino]methyl]phenyl]furan-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 
A1BT2 "Create component" 2025-01-21 RCSB 
A1BT2 "Initial release"  2025-11-26 RCSB 
# 
