data_A1BT1
# 
_chem_comp.id                                    A1BT1 
_chem_comp.name                                  "N-[3-({[2-(4-{[(E)-(furan-3-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-3-carboximidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H25 N5 O2" 
_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                        427.498 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BT1 
_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        9MWP 
_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 
A1BT1 C02 C1  C 0 1 Y N N N N N 17.953 244.696 32.130 10.310  -2.371 -0.611 C02 A1BT1 1  
A1BT1 C03 C2  C 0 1 Y N N N N N 17.807 244.328 30.802 9.580   -1.378 -1.144 C03 A1BT1 2  
A1BT1 C04 C3  C 0 1 Y N N N N N 19.081 244.165 30.257 8.452   -1.167 -0.228 C04 A1BT1 3  
A1BT1 C05 C4  C 0 1 Y N N N N N 20.001 244.432 31.262 8.621   -2.069 0.778  C05 A1BT1 4  
A1BT1 C06 C5  C 0 1 N N N N N N 19.417 243.735 28.860 7.360   -0.181 -0.367 C06 A1BT1 5  
A1BT1 C11 C6  C 0 1 Y N N N N N 17.651 242.107 28.627 5.422   0.918  0.539  C11 A1BT1 6  
A1BT1 C12 C7  C 0 1 Y N N N N N 17.840 241.437 29.838 5.800   2.193  0.138  C12 A1BT1 7  
A1BT1 C13 C8  C 0 1 Y N N N N N 16.859 240.618 30.376 4.862   3.205  0.085  C13 A1BT1 8  
A1BT1 C14 C9  C 0 1 Y N N N N N 15.684 240.407 29.680 3.548   2.951  0.432  C14 A1BT1 9  
A1BT1 C15 C10 C 0 1 Y N N N N N 15.476 241.049 28.473 3.168   1.683  0.832  C15 A1BT1 10 
A1BT1 C16 C11 C 0 1 Y N N N N N 16.451 241.900 27.934 4.101   0.666  0.887  C16 A1BT1 11 
A1BT1 C17 C12 C 0 1 N N N N N N 14.173 240.759 27.767 1.735   1.410  1.209  C17 A1BT1 12 
A1BT1 C19 C13 C 0 1 N N N N N N 12.804 238.886 27.030 -0.419  0.717  0.348  C19 A1BT1 13 
A1BT1 C20 C14 C 0 1 N N N N N N 12.782 237.388 26.756 -1.166  0.285  -0.916 C20 A1BT1 14 
A1BT1 C21 C15 C 0 1 Y N N N N N 11.451 237.011 26.140 -2.607  0.003  -0.577 C21 A1BT1 15 
A1BT1 C22 C16 C 0 1 Y N N N N N 10.676 236.001 26.708 -3.543  1.018  -0.649 C22 A1BT1 16 
A1BT1 C23 C17 C 0 1 Y N N N N N 9.452  235.661 26.136 -4.865  0.763  -0.338 C23 A1BT1 17 
A1BT1 C24 C18 C 0 1 Y N N N N N 9.001  236.321 24.993 -5.252  -0.515 0.046  C24 A1BT1 18 
A1BT1 C25 C19 C 0 1 Y N N N N N 9.778  237.325 24.423 -4.309  -1.531 0.117  C25 A1BT1 19 
A1BT1 C26 C20 C 0 1 Y N N N N N 11.000 237.669 24.996 -2.990  -1.271 -0.200 C26 A1BT1 20 
A1BT1 C28 C21 C 0 1 N N N N N N 6.679  236.630 24.699 -7.597  -0.275 -0.436 C28 A1BT1 21 
A1BT1 C32 C22 C 0 1 Y N N N N N 4.591  236.680 23.206 -9.478  -1.053 1.088  C32 A1BT1 22 
A1BT1 C33 C23 C 0 1 Y N N N N N 5.403  236.081 24.158 -9.009  -0.438 -0.033 C33 A1BT1 23 
A1BT1 C34 C24 C 0 1 Y N N N N N 4.822  234.870 24.509 -10.198 0.029  -0.757 C34 A1BT1 24 
A1BT1 C35 C25 C 0 1 Y N N N N N 3.658  234.728 23.781 -11.253 -0.343 -0.014 C35 A1BT1 25 
A1BT1 N07 N1  N 0 1 N N N N N N 18.625 242.931 28.127 6.368   -0.110 0.588  N07 A1BT1 26 
A1BT1 N08 N2  N 0 1 N N N N N N 20.510 244.122 28.362 7.335   0.623  -1.394 N08 A1BT1 27 
A1BT1 N18 N3  N 0 1 N N N N N N 14.135 239.299 27.498 0.985   0.992  0.017  N18 A1BT1 28 
A1BT1 N27 N4  N 0 1 N N N N N N 7.817  235.989 24.430 -6.589  -0.776 0.362  N27 A1BT1 29 
A1BT1 N29 N5  N 0 1 N N N N N N 6.672  237.688 25.389 -7.303  0.343  -1.547 N29 A1BT1 30 
A1BT1 O01 O1  O 0 1 Y N N N N N 19.304 244.768 32.414 9.731   -2.775 0.531  O01 A1BT1 31 
A1BT1 O31 O2  O 0 1 Y N N N N N 3.516  235.843 22.978 -10.815 -0.990 1.077  O31 A1BT1 32 
A1BT1 H1  H1  H 0 1 N N N N N N 17.149 244.893 32.824 11.214  -2.782 -1.035 H1  A1BT1 33 
A1BT1 H2  H2  H 0 1 N N N N N N 16.871 244.191 30.280 9.783   -0.842 -2.060 H2  A1BT1 34 
A1BT1 H3  H3  H 0 1 N N N N N N 21.076 244.386 31.164 7.970   -2.195 1.631  H3  A1BT1 35 
A1BT1 H4  H4  H 0 1 N N N N N N 18.773 241.560 30.368 6.826   2.392  -0.132 H4  A1BT1 36 
A1BT1 H5  H5  H 0 1 N N N N N N 17.013 240.147 31.336 5.155   4.197  -0.227 H5  A1BT1 37 
A1BT1 H6  H6  H 0 1 N N N N N N 14.931 239.743 30.077 2.816   3.744  0.390  H6  A1BT1 38 
A1BT1 H7  H7  H 0 1 N N N N N N 16.278 242.394 26.989 3.803   -0.324 1.199  H7  A1BT1 39 
A1BT1 H8  H8  H 0 1 N N N N N N 14.124 241.318 26.821 1.700   0.618  1.957  H8  A1BT1 40 
A1BT1 H9  H9  H 0 1 N N N N N N 13.326 241.047 28.407 1.288   2.316  1.620  H9  A1BT1 41 
A1BT1 H10 H10 H 0 1 N N N N N N 12.560 239.428 26.104 -0.880  1.618  0.752  H10 A1BT1 42 
A1BT1 H11 H11 H 0 1 N N N N N N 12.058 239.125 27.802 -0.469  -0.080 1.089  H11 A1BT1 43 
A1BT1 H12 H12 H 0 1 N N N N N N 12.918 236.840 27.700 -1.116  1.082  -1.658 H12 A1BT1 44 
A1BT1 H13 H13 H 0 1 N N N N N N 13.595 237.130 26.061 -0.704  -0.616 -1.320 H13 A1BT1 45 
A1BT1 H14 H14 H 0 1 N N N N N N 11.024 235.483 27.590 -3.241  2.010  -0.948 H14 A1BT1 46 
A1BT1 H15 H15 H 0 1 N N N N N N 8.849  234.882 26.580 -5.596  1.556  -0.394 H15 A1BT1 47 
A1BT1 H16 H16 H 0 1 N N N N N N 9.434  237.837 23.537 -4.607  -2.526 0.416  H16 A1BT1 48 
A1BT1 H17 H17 H 0 1 N N N N N N 11.601 238.449 24.552 -2.256  -2.061 -0.146 H17 A1BT1 49 
A1BT1 H18 H18 H 0 1 N N N N N N 4.768  237.632 22.728 -8.875  -1.517 1.853  H18 A1BT1 50 
A1BT1 H19 H19 H 0 1 N N N N N N 5.212  234.163 25.226 -10.220 0.564  -1.695 H19 A1BT1 51 
A1BT1 H20 H20 H 0 1 N N N N N N 2.977  233.891 23.831 -12.289 -0.155 -0.258 H20 A1BT1 52 
A1BT1 H21 H21 H 0 1 N N N N N N 18.758 242.935 27.136 6.326   -0.774 1.294  H21 A1BT1 53 
A1BT1 H22 H22 H 0 1 N N N N N N 21.031 244.692 28.998 8.033   0.573  -2.066 H22 A1BT1 54 
A1BT1 H23 H23 H 0 1 N N N N N N 14.354 238.805 28.340 1.418   0.191  -0.419 H23 A1BT1 55 
A1BT1 H25 H25 H 0 1 N N N N N N 7.794  235.228 23.782 -6.808  -1.309 1.142  H25 A1BT1 56 
A1BT1 H26 H26 H 0 1 N N N N N N 7.592  237.951 25.681 -6.376  0.508  -1.779 H26 A1BT1 57 
# 
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 
A1BT1 O31 C32 SING Y N 1  
A1BT1 O31 C35 SING Y N 2  
A1BT1 C32 C33 DOUB Y N 3  
A1BT1 C35 C34 DOUB Y N 4  
A1BT1 C33 C34 SING Y N 5  
A1BT1 C33 C28 SING N N 6  
A1BT1 C25 C24 DOUB Y N 7  
A1BT1 C25 C26 SING Y N 8  
A1BT1 N27 C28 SING N N 9  
A1BT1 N27 C24 SING N N 10 
A1BT1 C28 N29 DOUB N N 11 
A1BT1 C24 C23 SING Y N 12 
A1BT1 C26 C21 DOUB Y N 13 
A1BT1 C23 C22 DOUB Y N 14 
A1BT1 C21 C22 SING Y N 15 
A1BT1 C21 C20 SING N N 16 
A1BT1 C20 C19 SING N N 17 
A1BT1 C19 N18 SING N N 18 
A1BT1 N18 C17 SING N N 19 
A1BT1 C17 C15 SING N N 20 
A1BT1 C16 C15 DOUB Y N 21 
A1BT1 C16 C11 SING Y N 22 
A1BT1 N07 C11 SING N N 23 
A1BT1 N07 C06 SING N N 24 
A1BT1 N08 C06 DOUB N N 25 
A1BT1 C15 C14 SING Y N 26 
A1BT1 C11 C12 DOUB Y N 27 
A1BT1 C06 C04 SING N N 28 
A1BT1 C14 C13 DOUB Y N 29 
A1BT1 C12 C13 SING Y N 30 
A1BT1 C04 C03 SING Y N 31 
A1BT1 C04 C05 DOUB Y N 32 
A1BT1 C03 C02 DOUB Y N 33 
A1BT1 C05 O01 SING Y N 34 
A1BT1 C02 O01 SING Y N 35 
A1BT1 C02 H1  SING N N 36 
A1BT1 C03 H2  SING N N 37 
A1BT1 C05 H3  SING N N 38 
A1BT1 C12 H4  SING N N 39 
A1BT1 C13 H5  SING N N 40 
A1BT1 C14 H6  SING N N 41 
A1BT1 C16 H7  SING N N 42 
A1BT1 C17 H8  SING N N 43 
A1BT1 C17 H9  SING N N 44 
A1BT1 C19 H10 SING N N 45 
A1BT1 C19 H11 SING N N 46 
A1BT1 C20 H12 SING N N 47 
A1BT1 C20 H13 SING N N 48 
A1BT1 C22 H14 SING N N 49 
A1BT1 C23 H15 SING N N 50 
A1BT1 C25 H16 SING N N 51 
A1BT1 C26 H17 SING N N 52 
A1BT1 C32 H18 SING N N 53 
A1BT1 C34 H19 SING N N 54 
A1BT1 C35 H20 SING N N 55 
A1BT1 N07 H21 SING N N 56 
A1BT1 N08 H22 SING N N 57 
A1BT1 N18 H23 SING N N 58 
A1BT1 N27 H25 SING N N 59 
A1BT1 N29 H26 SING N N 60 
# 
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 
A1BT1 SMILES           ACDLabs              14.52   "N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1ccoc1)c1ccoc1"                                                                                                                               
A1BT1 InChI            InChI                1.06    "InChI=1S/C25H25N5O2/c26-24(20-9-12-31-16-20)29-22-6-4-18(5-7-22)8-11-28-15-19-2-1-3-23(14-19)30-25(27)21-10-13-32-17-21/h1-7,9-10,12-14,16-17,28H,8,11,15H2,(H2,26,29)(H2,27,30)" 
A1BT1 InChIKey         InChI                1.06    CEQWSSYRTMNHBN-UHFFFAOYSA-N                                                                                                                                                        
A1BT1 SMILES_CANONICAL CACTVS               3.385   "N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3cocc3)c2)cc1)c4cocc4"                                                                                                                               
A1BT1 SMILES           CACTVS               3.385   "N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3cocc3)c2)cc1)c4cocc4"                                                                                                                               
A1BT1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(\c1ccoc1)/Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N\[H])/c4ccoc4"                                                                                                                   
A1BT1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)NC(=N)c2ccoc2)CNCCc3ccc(cc3)NC(=N)c4ccoc4"                                                                                                                             
# 
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 
A1BT1 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-({[2-(4-{[(E)-(furan-3-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-3-carboximidamide"   
A1BT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[4-[2-[[3-[[~{C}-(furan-3-yl)carbonimidoyl]amino]phenyl]methylamino]ethyl]phenyl]furan-3-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 
A1BT1 "Create component" 2025-01-21 RCSB 
A1BT1 "Initial release"  2025-11-26 RCSB 
# 
