data_A1BT6
# 
_chem_comp.id                                    A1BT6 
_chem_comp.name                                  "N-[3-({[2-(3-{[(Z)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-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                     2025-01-22 
_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                        427.498 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BT6 
_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        9MWJ 
_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 
A1BT6 C11 C1  C 0 1 Y N N N N N -23.171 -1.730 24.111 4.964  0.724  -0.075 C11 A1BT6 1  
A1BT6 C13 C2  C 0 1 Y N N N N N -23.186 -4.126 23.836 4.951  3.117  -0.233 C13 A1BT6 2  
A1BT6 C16 C3  C 0 1 Y N N N N N -21.824 -1.815 24.465 3.613  0.698  -0.396 C16 A1BT6 3  
A1BT6 C15 C4  C 0 1 Y N N N N N -21.151 -3.033 24.503 2.938  1.879  -0.634 C15 A1BT6 4  
A1BT6 C14 C5  C 0 1 Y N N N N N -21.843 -4.190 24.191 3.606  3.087  -0.553 C14 A1BT6 5  
A1BT6 C19 C6  C 0 1 N N N N N N -18.074 -3.932 26.488 -0.763 1.905  -0.055 C19 A1BT6 6  
A1BT6 C20 C7  C 0 1 N N N N N N -18.076 -4.492 27.914 -1.560 1.987  1.248  C20 A1BT6 7  
A1BT6 C17 C8  C 0 1 N N N N N N -19.682 -3.092 24.882 1.472  1.852  -0.983 C17 A1BT6 8  
A1BT6 C12 C9  C 0 1 Y N N N N N -23.852 -2.909 23.812 5.631  1.940  0.011  C12 A1BT6 9  
A1BT6 C02 C10 C 0 1 Y N N N N N -26.329 -1.924 20.592 8.260  -3.753 0.948  C02 A1BT6 10 
A1BT6 C03 C11 C 0 1 Y N N N N N -25.024 -1.939 20.119 9.302  -3.374 0.179  C03 A1BT6 11 
A1BT6 C04 C12 C 0 1 Y N N N N N -24.200 -1.258 21.001 8.948  -2.153 -0.423 C04 A1BT6 12 
A1BT6 C05 C13 C 0 1 Y N N N N N -25.042 -0.837 22.007 7.695  -1.849 0.016  C05 A1BT6 13 
A1BT6 C06 C14 C 0 1 N N N N N N -24.780 -0.110 23.299 6.916  -0.656 -0.354 C06 A1BT6 14 
A1BT6 C21 C15 C 0 1 Y N N N N N -16.691 -4.886 28.375 -3.034 1.962  0.938  C21 A1BT6 15 
A1BT6 C22 C16 C 0 1 Y N N N N N -16.125 -6.091 27.965 -3.713 3.145  0.713  C22 A1BT6 16 
A1BT6 C23 C17 C 0 1 Y N N N N N -14.849 -6.448 28.398 -5.066 3.127  0.428  C23 A1BT6 17 
A1BT6 C24 C18 C 0 1 Y N N N N N -14.151 -5.600 29.251 -5.744 1.925  0.369  C24 A1BT6 18 
A1BT6 C25 C19 C 0 1 Y N N N N N -14.713 -4.390 29.663 -5.066 0.734  0.594  C25 A1BT6 19 
A1BT6 C26 C20 C 0 1 Y N N N N N -15.989 -4.043 29.228 -3.705 0.756  0.874  C26 A1BT6 20 
A1BT6 C32 C21 C 0 1 Y N N N N N -12.608 -0.363 32.623 -8.377 -3.834 0.263  C32 A1BT6 21 
A1BT6 C33 C22 C 0 1 Y N N N N N -11.249 -0.625 32.544 -9.106 -3.436 -0.800 C33 A1BT6 22 
A1BT6 C34 C23 C 0 1 Y N N N N N -11.046 -1.701 31.690 -8.603 -2.186 -1.202 C34 A1BT6 23 
A1BT6 C35 C24 C 0 1 Y N N N N N -12.308 -2.058 31.265 -7.582 -1.883 -0.352 C35 A1BT6 24 
A1BT6 C36 C25 C 0 1 N N N N N N -12.808 -3.107 30.342 -6.758 -0.665 -0.391 C36 A1BT6 25 
A1BT6 N07 N1  N 0 1 N N N N N N -25.500 0.875  23.619 7.422  0.226  -1.174 N07 A1BT6 26 
A1BT6 N08 N2  N 0 1 N N N N N N -23.781 -0.496 24.116 5.650  -0.470 0.167  N08 A1BT6 27 
A1BT6 N18 N3  N 0 1 N N N N N N -19.440 -4.086 25.947 0.674  1.929  0.247  N18 A1BT6 28 
A1BT6 N37 N4  N 0 1 N N N N N N -12.029 -3.553 29.451 -6.980 0.245  -1.301 N37 A1BT6 29 
A1BT6 N38 N5  N 0 1 N N N N N N -14.062 -3.544 30.500 -5.749 -0.484 0.535  N38 A1BT6 30 
A1BT6 O01 O1  O 0 1 Y N N N N N -26.336 -1.239 21.805 7.293  -2.831 0.848  O01 A1BT6 31 
A1BT6 O31 O2  O 0 1 Y N N N N N -13.276 -1.264 31.812 -7.462 -2.893 0.534  O31 A1BT6 32 
A1BT6 H1  H1  H 0 1 N N N N N N -23.715 -5.031 23.577 5.470  4.062  -0.170 H1  A1BT6 33 
A1BT6 H2  H2  H 0 1 N N N N N N -21.289 -0.911 24.716 3.091  -0.245 -0.461 H2  A1BT6 34 
A1BT6 H3  H3  H 0 1 N N N N N N -21.339 -5.145 24.223 3.077  4.009  -0.743 H3  A1BT6 35 
A1BT6 H4  H4  H 0 1 N N N N N N -17.359 -4.491 25.866 -1.010 0.978  -0.573 H4  A1BT6 36 
A1BT6 H5  H5  H 0 1 N N N N N N -17.794 -2.868 26.503 -1.015 2.754  -0.689 H5  A1BT6 37 
A1BT6 H6  H6  H 0 1 N N N N N N -18.471 -3.724 28.595 -1.308 1.138  1.883  H6  A1BT6 38 
A1BT6 H7  H7  H 0 1 N N N N N N -18.725 -5.379 27.945 -1.314 2.914  1.767  H7  A1BT6 39 
A1BT6 H8  H8  H 0 1 N N N N N N -19.094 -3.368 23.994 1.236  2.701  -1.624 H8  A1BT6 40 
A1BT6 H9  H9  H 0 1 N N N N N N -19.364 -2.101 25.238 1.242  0.925  -1.508 H9  A1BT6 41 
A1BT6 H10 H10 H 0 1 N N N N N N -24.902 -2.875 23.561 6.681  1.964  0.262  H10 A1BT6 42 
A1BT6 H11 H11 H 0 1 N N N N N N -27.187 -2.365 20.106 8.212  -4.653 1.543  H11 A1BT6 43 
A1BT6 H12 H12 H 0 1 N N N N N N -24.700 -2.410 19.203 10.233 -3.907 0.050  H12 A1BT6 44 
A1BT6 H13 H13 H 0 1 N N N N N N -23.136 -1.094 20.918 9.553  -1.570 -1.101 H13 A1BT6 45 
A1BT6 H14 H14 H 0 1 N N N N N N -16.676 -6.750 27.310 -3.185 4.086  0.759  H14 A1BT6 46 
A1BT6 H15 H15 H 0 1 N N N N N N -14.405 -7.377 28.073 -5.593 4.053  0.253  H15 A1BT6 47 
A1BT6 H16 H16 H 0 1 N N N N N N -13.167 -5.879 29.597 -6.801 1.911  0.147  H16 A1BT6 48 
A1BT6 H17 H17 H 0 1 N N N N N N -16.435 -3.115 29.555 -3.174 -0.168 1.046  H17 A1BT6 49 
A1BT6 H18 H18 H 0 1 N N N N N N -13.068 0.413  33.217 -8.511 -4.756 0.809  H18 A1BT6 50 
A1BT6 H19 H19 H 0 1 N N N N N N -10.474 -0.081 33.063 -9.923 -3.976 -1.257 H19 A1BT6 51 
A1BT6 H20 H20 H 0 1 N N N N N N -10.106 -2.158 31.418 -8.958 -1.583 -2.024 H20 A1BT6 52 
A1BT6 H21 H21 H 0 1 N N N N N N -25.223 1.273  24.494 6.907  1.011  -1.420 H21 A1BT6 53 
A1BT6 H22 H22 H 0 1 N N N N N N -23.454 0.172  24.784 5.237  -1.167 0.700  H22 A1BT6 54 
A1BT6 H23 H23 H 0 1 N N N N N N -20.104 -3.950 26.683 0.922  1.189  0.886  H23 A1BT6 55 
A1BT6 H25 H25 H 0 1 N N N N N N -11.130 -3.117 29.487 -7.689 0.118  -1.952 H25 A1BT6 56 
A1BT6 H26 H26 H 0 1 N N N N N N -14.562 -3.220 31.303 -5.515 -1.202 1.144  H26 A1BT6 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 
A1BT6 C03 C02 DOUB Y N 1  
A1BT6 C03 C04 SING Y N 2  
A1BT6 C02 O01 SING Y N 3  
A1BT6 C04 C05 DOUB Y N 4  
A1BT6 O01 C05 SING Y N 5  
A1BT6 C05 C06 SING N N 6  
A1BT6 C06 N07 DOUB N N 7  
A1BT6 C06 N08 SING N N 8  
A1BT6 C12 C13 DOUB Y N 9  
A1BT6 C12 C11 SING Y N 10 
A1BT6 C13 C14 SING Y N 11 
A1BT6 C11 N08 SING N N 12 
A1BT6 C11 C16 DOUB Y N 13 
A1BT6 C14 C15 DOUB Y N 14 
A1BT6 C16 C15 SING Y N 15 
A1BT6 C15 C17 SING N N 16 
A1BT6 C17 N18 SING N N 17 
A1BT6 N18 C19 SING N N 18 
A1BT6 C19 C20 SING N N 19 
A1BT6 C20 C21 SING N N 20 
A1BT6 C22 C21 DOUB Y N 21 
A1BT6 C22 C23 SING Y N 22 
A1BT6 C21 C26 SING Y N 23 
A1BT6 C23 C24 DOUB Y N 24 
A1BT6 C26 C25 DOUB Y N 25 
A1BT6 C24 C25 SING Y N 26 
A1BT6 N37 C36 DOUB N N 27 
A1BT6 C25 N38 SING N N 28 
A1BT6 C36 N38 SING N N 29 
A1BT6 C36 C35 SING N N 30 
A1BT6 C35 C34 DOUB Y N 31 
A1BT6 C35 O31 SING Y N 32 
A1BT6 C34 C33 SING Y N 33 
A1BT6 O31 C32 SING Y N 34 
A1BT6 C33 C32 DOUB Y N 35 
A1BT6 C13 H1  SING N N 36 
A1BT6 C16 H2  SING N N 37 
A1BT6 C14 H3  SING N N 38 
A1BT6 C19 H4  SING N N 39 
A1BT6 C19 H5  SING N N 40 
A1BT6 C20 H6  SING N N 41 
A1BT6 C20 H7  SING N N 42 
A1BT6 C17 H8  SING N N 43 
A1BT6 C17 H9  SING N N 44 
A1BT6 C12 H10 SING N N 45 
A1BT6 C02 H11 SING N N 46 
A1BT6 C03 H12 SING N N 47 
A1BT6 C04 H13 SING N N 48 
A1BT6 C22 H14 SING N N 49 
A1BT6 C23 H15 SING N N 50 
A1BT6 C24 H16 SING N N 51 
A1BT6 C26 H17 SING N N 52 
A1BT6 C32 H18 SING N N 53 
A1BT6 C33 H19 SING N N 54 
A1BT6 C34 H20 SING N N 55 
A1BT6 N07 H21 SING N N 56 
A1BT6 N08 H22 SING N N 57 
A1BT6 N18 H23 SING N N 58 
A1BT6 N37 H25 SING N N 59 
A1BT6 N38 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 
A1BT6 SMILES           ACDLabs              14.52   "N=C(Nc1cccc(c1)CCNCc1cc(ccc1)NC(=N)c1ccco1)c1ccco1"                                                                                                                      
A1BT6 InChI            InChI                1.06    "InChI=1S/C25H25N5O2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)" 
A1BT6 InChIKey         InChI                1.06    SNNHAIQQGAXYLV-UHFFFAOYSA-N                                                                                                                                               
A1BT6 SMILES_CANONICAL CACTVS               3.385   "N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3occc3)c2)c1)c4occc4"                                                                                                                      
A1BT6 SMILES           CACTVS               3.385   "N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3occc3)c2)c1)c4occc4"                                                                                                                      
A1BT6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(/c1ccco1)\Nc2cccc(c2)CCNCc3cccc(c3)N/C(=N/[H])/c4ccco4"                                                                                                          
A1BT6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)NC(=N)c2ccco2)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 
A1BT6 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-({[2-(3-{[(Z)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide"   
A1BT6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-[2-[[3-[[~{C}-(furan-2-yl)carbonimidoyl]amino]phenyl]methylamino]ethyl]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 
A1BT6 "Create component" 2025-01-22 RCSB 
A1BT6 "Initial release"  2025-11-26 RCSB 
# 
