data_A1BTW
# 
_chem_comp.id                                    A1BTW 
_chem_comp.name                                  "N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}-1,3-thiazole-5-carboximidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 N5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-20 
_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                        441.591 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTW 
_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        9MWW 
_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 
A1BTW C02 C1  C 0 1 Y N N N N N -31.763 -39.613 -80.344 -9.132 2.771  -0.573 C02 A1BTW 1  
A1BTW C04 C2  C 0 1 Y N N N N N -30.394 -37.802 -79.802 -9.000 0.832  0.509  C04 A1BTW 2  
A1BTW C05 C3  C 0 1 Y N N N N N -31.631 -37.196 -79.622 -7.699 0.900  0.139  C05 A1BTW 3  
A1BTW C06 C4  C 0 1 N N N N N N -32.091 -35.836 -79.185 -6.657 -0.093 0.445  C06 A1BTW 4  
A1BTW C11 C5  C 0 1 Y N N N N N -30.282 -35.575 -77.690 -4.404 -0.896 0.181  C11 A1BTW 5  
A1BTW C12 C6  C 0 1 Y N N N N N -30.454 -36.718 -76.907 -4.746 -2.230 0.001  C12 A1BTW 6  
A1BTW C13 C7  C 0 1 Y N N N N N -29.398 -37.208 -76.141 -3.794 -3.215 0.173  C13 A1BTW 7  
A1BTW C14 C8  C 0 1 Y N N N N N -28.179 -36.540 -76.124 -2.500 -2.875 0.523  C14 A1BTW 8  
A1BTW C15 C9  C 0 1 Y N N N N N -28.016 -35.394 -76.896 -2.156 -1.548 0.703  C15 A1BTW 9  
A1BTW C16 C10 C 0 1 Y N N N N N -29.063 -34.908 -77.679 -3.103 -0.558 0.533  C16 A1BTW 10 
A1BTW C17 C11 C 0 1 N N N N N N -26.697 -34.659 -76.884 -0.745 -1.182 1.086  C17 A1BTW 11 
A1BTW C19 C12 C 0 1 N N N N N N -25.534 -33.091 -75.428 1.437  -0.609 0.205  C19 A1BTW 12 
A1BTW C20 C13 C 0 1 N N N N N N -24.922 -33.015 -74.028 2.234  -0.396 -1.083 C20 A1BTW 13 
A1BTW C21 C14 C 0 1 Y N N N N N -23.904 -31.897 -74.044 3.654  -0.027 -0.739 C21 A1BTW 14 
A1BTW C22 C15 C 0 1 Y N N N N N -24.296 -30.621 -74.446 4.024  1.304  -0.674 C22 A1BTW 15 
A1BTW C23 C16 C 0 1 Y N N N N N -23.371 -29.582 -74.467 5.323  1.648  -0.360 C23 A1BTW 16 
A1BTW C24 C17 C 0 1 Y N N N N N -22.053 -29.825 -74.089 6.263  0.650  -0.109 C24 A1BTW 17 
A1BTW C25 C18 C 0 1 Y N N N N N -21.667 -31.100 -73.687 5.886  -0.689 -0.176 C25 A1BTW 18 
A1BTW C26 C19 C 0 1 Y N N N N N -22.593 -32.137 -73.665 4.582  -1.021 -0.486 C26 A1BTW 19 
A1BTW C27 C20 C 0 1 N N N N N N -22.162 -33.518 -73.233 4.170  -2.469 -0.553 C27 A1BTW 20 
A1BTW C31 C21 C 0 1 Y N N N N N -21.043 -28.735 -74.095 7.662  1.014  0.228  C31 A1BTW 21 
A1BTW C32 C22 C 0 1 Y N N N N N -21.435 -27.422 -74.311 8.604  0.016  0.474  C32 A1BTW 22 
A1BTW C33 C23 C 0 1 Y N N N N N -20.470 -26.425 -74.307 9.903  0.360  0.786  C33 A1BTW 23 
A1BTW C34 C24 C 0 1 Y N N N N N -19.136 -26.722 -74.075 10.272 1.691  0.857  C34 A1BTW 24 
A1BTW C35 C25 C 0 1 Y N N N N N -18.749 -28.035 -73.854 9.341  2.685  0.615  C35 A1BTW 25 
A1BTW C36 C26 C 0 1 Y N N N N N -19.706 -29.041 -73.861 8.040  2.353  0.295  C36 A1BTW 26 
A1BTW N03 N1  N 0 1 Y N N N N N -30.502 -39.110 -80.202 -9.727 1.847  0.109  N03 A1BTW 27 
A1BTW N07 N2  N 0 1 N N N N N N -31.288 -35.076 -78.449 -5.364 0.104  0.002  N07 A1BTW 28 
A1BTW N08 N3  N 0 1 N N N N N N -33.229 -35.387 -79.526 -6.955 -1.161 1.135  N08 A1BTW 29 
A1BTW N18 N4  N 0 1 N N N N N N -26.499 -34.194 -75.488 0.052  -0.969 -0.129 N18 A1BTW 30 
A1BTW N28 N5  N 0 1 N N N N N N -21.632 -33.426 -71.868 4.140  -2.905 -1.955 N28 A1BTW 31 
A1BTW S01 S1  S 0 1 Y N N N N N -32.862 -38.338 -79.947 -7.478 2.390  -0.775 S01 A1BTW 32 
A1BTW H1  H1  H 0 1 N N N N N N -32.025 -40.616 -80.647 -9.613 3.655  -0.965 H1  A1BTW 33 
A1BTW H2  H2  H 0 1 N N N N N N -29.451 -37.299 -79.644 -9.404 0.011  1.083  H2  A1BTW 34 
A1BTW H3  H3  H 0 1 N N N N N N -31.408 -37.224 -76.895 -5.757 -2.497 -0.272 H3  A1BTW 35 
A1BTW H4  H4  H 0 1 N N N N N N -29.527 -38.109 -75.559 -4.060 -4.253 0.033  H4  A1BTW 36 
A1BTW H5  H5  H 0 1 N N N N N N -27.365 -36.908 -75.517 -1.757 -3.647 0.657  H5  A1BTW 37 
A1BTW H6  H6  H 0 1 N N N N N N -28.927 -34.017 -78.274 -2.834 0.479  0.673  H6  A1BTW 38 
A1BTW H7  H7  H 0 1 N N N N N N -25.881 -35.334 -77.181 -0.755 -0.267 1.679  H7  A1BTW 39 
A1BTW H8  H8  H 0 1 N N N N N N -26.732 -33.801 -77.571 -0.306 -1.990 1.671  H8  A1BTW 40 
A1BTW H9  H9  H 0 1 N N N N N N -24.737 -33.262 -76.166 1.891  -1.413 0.785  H9  A1BTW 41 
A1BTW H10 H10 H 0 1 N N N N N N -26.046 -32.144 -75.655 1.442  0.309  0.792  H10 A1BTW 42 
A1BTW H11 H11 H 0 1 N N N N N N -25.705 -32.801 -73.286 2.229  -1.314 -1.670 H11 A1BTW 43 
A1BTW H12 H12 H 0 1 N N N N N N -24.431 -33.968 -73.779 1.780  0.408  -1.662 H12 A1BTW 44 
A1BTW H13 H13 H 0 1 N N N N N N -25.319 -30.439 -74.741 3.294  2.077  -0.869 H13 A1BTW 45 
A1BTW H14 H14 H 0 1 N N N N N N -23.674 -28.592 -74.775 5.611  2.688  -0.310 H14 A1BTW 46 
A1BTW H15 H15 H 0 1 N N N N N N -20.645 -31.285 -73.391 6.610  -1.466 0.017  H15 A1BTW 47 
A1BTW H16 H16 H 0 1 N N N N N N -23.024 -34.201 -73.253 4.886  -3.076 0.002  H16 A1BTW 48 
A1BTW H17 H17 H 0 1 N N N N N N -21.382 -33.894 -73.911 3.179  -2.586 -0.115 H17 A1BTW 49 
A1BTW H18 H18 H 0 1 N N N N N N -22.474 -27.180 -74.479 8.317  -1.023 0.420  H18 A1BTW 50 
A1BTW H19 H19 H 0 1 N N N N N N -20.763 -25.401 -74.488 10.634 -0.412 0.977  H19 A1BTW 51 
A1BTW H20 H20 H 0 1 N N N N N N -18.399 -25.932 -74.066 11.290 1.955  1.102  H20 A1BTW 52 
A1BTW H21 H21 H 0 1 N N N N N N -17.711 -28.274 -73.678 9.634  3.723  0.671  H21 A1BTW 53 
A1BTW H22 H22 H 0 1 N N N N N N -19.411 -30.065 -73.684 7.315  3.130  0.102  H22 A1BTW 54 
A1BTW H23 H23 H 0 1 N N N N N N -31.433 -34.087 -78.455 -5.122 0.937  -0.433 H23 A1BTW 55 
A1BTW H24 H24 H 0 1 N N N N N N -33.387 -34.463 -79.177 -6.251 -1.755 1.439  H24 A1BTW 56 
A1BTW H25 H25 H 0 1 N N N N N N -27.375 -33.881 -75.121 0.024  -1.781 -0.727 H25 A1BTW 57 
A1BTW H27 H27 H 0 1 N N N N N N -21.340 -34.332 -71.562 3.867  -3.874 -2.027 H27 A1BTW 58 
A1BTW H28 H28 H 0 1 N N N N N N -20.851 -32.802 -71.855 3.532  -2.316 -2.504 H28 A1BTW 59 
# 
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 
A1BTW C02 N03 DOUB Y N 1  
A1BTW C02 S01 SING Y N 2  
A1BTW N03 C04 SING Y N 3  
A1BTW S01 C05 SING Y N 4  
A1BTW C04 C05 DOUB Y N 5  
A1BTW C05 C06 SING N N 6  
A1BTW N08 C06 DOUB N N 7  
A1BTW C06 N07 SING N N 8  
A1BTW N07 C11 SING N N 9  
A1BTW C11 C16 DOUB Y N 10 
A1BTW C11 C12 SING Y N 11 
A1BTW C16 C15 SING Y N 12 
A1BTW C12 C13 DOUB Y N 13 
A1BTW C15 C17 SING N N 14 
A1BTW C15 C14 DOUB Y N 15 
A1BTW C17 N18 SING N N 16 
A1BTW C13 C14 SING Y N 17 
A1BTW N18 C19 SING N N 18 
A1BTW C19 C20 SING N N 19 
A1BTW C23 C22 DOUB Y N 20 
A1BTW C23 C24 SING Y N 21 
A1BTW C22 C21 SING Y N 22 
A1BTW C32 C33 DOUB Y N 23 
A1BTW C32 C31 SING Y N 24 
A1BTW C33 C34 SING Y N 25 
A1BTW C31 C24 SING N N 26 
A1BTW C31 C36 DOUB Y N 27 
A1BTW C24 C25 DOUB Y N 28 
A1BTW C34 C35 DOUB Y N 29 
A1BTW C21 C20 SING N N 30 
A1BTW C21 C26 DOUB Y N 31 
A1BTW C36 C35 SING Y N 32 
A1BTW C25 C26 SING Y N 33 
A1BTW C26 C27 SING N N 34 
A1BTW C27 N28 SING N N 35 
A1BTW C02 H1  SING N N 36 
A1BTW C04 H2  SING N N 37 
A1BTW C12 H3  SING N N 38 
A1BTW C13 H4  SING N N 39 
A1BTW C14 H5  SING N N 40 
A1BTW C16 H6  SING N N 41 
A1BTW C17 H7  SING N N 42 
A1BTW C17 H8  SING N N 43 
A1BTW C19 H9  SING N N 44 
A1BTW C19 H10 SING N N 45 
A1BTW C20 H11 SING N N 46 
A1BTW C20 H12 SING N N 47 
A1BTW C22 H13 SING N N 48 
A1BTW C23 H14 SING N N 49 
A1BTW C25 H15 SING N N 50 
A1BTW C27 H16 SING N N 51 
A1BTW C27 H17 SING N N 52 
A1BTW C32 H18 SING N N 53 
A1BTW C33 H19 SING N N 54 
A1BTW C34 H20 SING N N 55 
A1BTW C35 H21 SING N N 56 
A1BTW C36 H22 SING N N 57 
A1BTW N07 H23 SING N N 58 
A1BTW N08 H24 SING N N 59 
A1BTW N18 H25 SING N N 60 
A1BTW N28 H27 SING N N 61 
A1BTW N28 H28 SING N N 62 
# 
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 
A1BTW SMILES           ACDLabs              14.52   "NCc1cc(ccc1CCNCc1cc(ccc1)NC(=N)c1cncs1)c1ccccc1"                                                                                                                          
A1BTW InChI            InChI                1.06    "InChI=1S/C26H27N5S/c27-15-23-14-22(20-6-2-1-3-7-20)10-9-21(23)11-12-29-16-19-5-4-8-24(13-19)31-26(28)25-17-30-18-32-25/h1-10,13-14,17-18,29H,11-12,15-16,27H2,(H2,28,31)" 
A1BTW InChIKey         InChI                1.06    PNPNXQZLXLOQCO-UHFFFAOYSA-N                                                                                                                                                
A1BTW SMILES_CANONICAL CACTVS               3.385   "NCc1cc(ccc1CCNCc2cccc(NC(=N)c3scnc3)c2)c4ccccc4"                                                                                                                          
A1BTW SMILES           CACTVS               3.385   "NCc1cc(ccc1CCNCc2cccc(NC(=N)c3scnc3)c2)c4ccccc4"                                                                                                                          
A1BTW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(\c1cncs1)/Nc2cccc(c2)CNCCc3ccc(cc3CN)c4ccccc4"                                                                                                                    
A1BTW SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)c2ccc(c(c2)CN)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 
A1BTW "SYSTEMATIC NAME" ACDLabs              14.52   "N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}-1,3-thiazole-5-carboximidamide" 
A1BTW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-[[2-[2-(aminomethyl)-4-phenyl-phenyl]ethylamino]methyl]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 
A1BTW "Create component" 2025-01-20 RCSB 
A1BTW "Initial release"  2025-11-26 RCSB 
# 
