data_A1BT3
# 
_chem_comp.id                                    A1BT3 
_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                     A1BT3 
_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        9MWE 
_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 
A1BT3 C02 C1  C 0 1 Y N N N N N -25.006 -1.938 20.029 -10.579 -2.200 -0.090 C02 A1BT3 1  
A1BT3 C03 C2  C 0 1 Y N N N N N -24.274 -1.294 21.011 -10.031 -1.062 -0.544 C03 A1BT3 2  
A1BT3 C04 C3  C 0 1 Y N N N N N -25.158 -0.830 21.981 -8.630  -1.083 -0.102 C04 A1BT3 3  
A1BT3 C05 C4  C 0 1 Y N N N N N -26.433 -1.185 21.581 -8.478  -2.251 0.581  C05 A1BT3 4  
A1BT3 C06 C5  C 0 1 N N N N N N -24.818 -0.084 23.239 -7.600  -0.053 -0.350 C06 A1BT3 5  
A1BT3 C11 C6  C 0 1 Y N N N N N -23.086 -1.566 23.977 -5.379  0.800  0.006  C11 A1BT3 6  
A1BT3 C12 C7  C 0 1 Y N N N N N -23.801 -2.760 23.838 -5.741  2.115  0.266  C12 A1BT3 7  
A1BT3 C13 C8  C 0 1 Y N N N N N -23.171 -3.990 23.860 -4.807  3.125  0.141  C13 A1BT3 8  
A1BT3 C14 C9  C 0 1 Y N N N N N -21.806 -4.047 24.085 -3.512  2.827  -0.242 C14 A1BT3 9  
A1BT3 C15 C10 C 0 1 Y N N N N N -21.089 -2.867 24.249 -3.148  1.518  -0.502 C15 A1BT3 10 
A1BT3 C16 C11 C 0 1 Y N N N N N -21.716 -1.628 24.181 -4.078  0.504  -0.379 C16 A1BT3 11 
A1BT3 C17 C12 C 0 1 N N N N N N -19.605 -2.950 24.488 -1.737  1.199  -0.920 C17 A1BT3 12 
A1BT3 C19 C13 C 0 1 N N N N N N -18.298 -3.960 26.253 0.465   0.614  -0.098 C19 A1BT3 13 
A1BT3 C20 C14 C 0 1 N N N N N N -17.947 -5.329 26.819 1.280   0.340  1.167  C20 A1BT3 14 
A1BT3 C21 C15 C 0 1 Y N N N N N -16.547 -5.341 27.382 2.702   0.016  0.787  C21 A1BT3 15 
A1BT3 C22 C16 C 0 1 Y N N N N N -15.893 -6.557 27.567 3.637   1.030  0.682  C22 A1BT3 16 
A1BT3 C23 C17 C 0 1 Y N N N N N -14.604 -6.579 28.087 4.940   0.736  0.334  C23 A1BT3 17 
A1BT3 C24 C18 C 0 1 Y N N N N N -13.962 -5.382 28.415 5.313   -0.580 0.091  C24 A1BT3 18 
A1BT3 C25 C19 C 0 1 Y N N N N N -14.627 -4.171 28.242 4.372   -1.596 0.198  C25 A1BT3 19 
A1BT3 C26 C20 C 0 1 Y N N N N N -15.916 -4.150 27.721 3.071   -1.296 0.551  C26 A1BT3 20 
A1BT3 C28 C21 C 0 1 N N N N N N -11.643 -5.951 28.370 7.675   -0.177 0.304  C28 A1BT3 21 
A1BT3 C32 C22 C 0 1 Y N N N N N -9.963  -4.422 29.554 9.464   -1.239 -1.159 C32 A1BT3 22 
A1BT3 C33 C23 C 0 1 Y N N N N N -10.286 -5.580 28.860 9.057   -0.391 -0.175 C33 A1BT3 23 
A1BT3 C34 C24 C 0 1 Y N N N N N -9.127  -6.330 28.705 10.276  0.268  0.311  C34 A1BT3 24 
A1BT3 C35 C25 C 0 1 Y N N N N N -8.096  -5.634 29.304 11.285  -0.239 -0.415 C35 A1BT3 25 
A1BT3 N07 N1  N 0 1 N N N N N N -23.709 -0.352 23.965 -6.321  -0.225 0.137  N07 A1BT3 26 
A1BT3 N08 N2  N 0 1 N N N N N N -25.607 0.835  23.625 -7.901  1.020  -1.028 N08 A1BT3 27 
A1BT3 N18 N3  N 0 1 N N N N N N -19.350 -4.180 25.245 -0.922  0.930  0.272  N18 A1BT3 28 
A1BT3 N27 N4  N 0 1 N N N N N N -12.708 -5.362 28.930 6.632   -0.881 -0.262 N27 A1BT3 29 
A1BT3 N29 N5  N 0 1 N N N N N N -11.743 -6.819 27.458 7.442   0.677  1.262  N29 A1BT3 30 
A1BT3 O01 O1  O 0 1 Y N N N N N -26.338 -1.862 20.377 -9.648  -2.900 0.576  O01 A1BT3 31 
A1BT3 O31 O2  O 0 1 Y N N N N N -8.610  -4.459 29.826 10.792  -1.133 -1.286 O31 A1BT3 32 
A1BT3 H1  H1  H 0 1 N N N N N N -24.605 -2.415 19.147 -11.606 -2.503 -0.235 H1  A1BT3 33 
A1BT3 H2  H2  H 0 1 N N N N N N -23.201 -1.172 21.023 -10.521 -0.288 -1.116 H2  A1BT3 34 
A1BT3 H3  H3  H 0 1 N N N N N N -27.346 -0.971 22.116 -7.567  -2.595 1.048  H3  A1BT3 35 
A1BT3 H4  H4  H 0 1 N N N N N N -24.873 -2.720 23.710 -6.753  2.349  0.566  H4  A1BT3 36 
A1BT3 H5  H5  H 0 1 N N N N N N -23.737 -4.896 23.703 -5.088  4.148  0.343  H5  A1BT3 37 
A1BT3 H6  H6  H 0 1 N N N N N N -21.302 -5.001 24.133 -2.784  3.618  -0.339 H6  A1BT3 38 
A1BT3 H7  H7  H 0 1 N N N N N N -21.140 -0.720 24.286 -3.793  -0.518 -0.582 H7  A1BT3 39 
A1BT3 H8  H8  H 0 1 N N N N N N -19.071 -2.983 23.527 -1.739  0.319  -1.565 H8  A1BT3 40 
A1BT3 H9  H9  H 0 1 N N N N N N -19.268 -2.077 25.065 -1.318  2.046  -1.463 H9  A1BT3 41 
A1BT3 H10 H10 H 0 1 N N N N N N -17.413 -3.504 25.785 0.899   1.457  -0.635 H10 A1BT3 42 
A1BT3 H11 H11 H 0 1 N N N N N N -18.670 -3.302 27.053 0.477   -0.270 -0.737 H11 A1BT3 43 
A1BT3 H12 H12 H 0 1 N N N N N N -18.658 -5.580 27.620 1.267   1.224  1.806  H12 A1BT3 44 
A1BT3 H13 H13 H 0 1 N N N N N N -18.018 -6.078 26.017 0.846   -0.503 1.704  H13 A1BT3 45 
A1BT3 H14 H14 H 0 1 N N N N N N -16.387 -7.482 27.307 3.346   2.053  0.871  H14 A1BT3 46 
A1BT3 H15 H15 H 0 1 N N N N N N -14.099 -7.522 28.238 5.670   1.528  0.251  H15 A1BT3 47 
A1BT3 H16 H16 H 0 1 N N N N N N -14.140 -3.246 28.513 4.659   -2.620 0.009  H16 A1BT3 48 
A1BT3 H17 H17 H 0 1 N N N N N N -16.427 -3.209 27.580 2.340   -2.086 0.638  H17 A1BT3 49 
A1BT3 H18 H18 H 0 1 N N N N N N -10.647 -3.634 29.831 8.824   -1.891 -1.736 H18 A1BT3 50 
A1BT3 H19 H19 H 0 1 N N N N N N -9.047  -7.285 28.206 10.347  1.009  1.094  H19 A1BT3 51 
A1BT3 H20 H20 H 0 1 N N N N N N -7.065  -5.952 29.356 12.326  0.030  -0.316 H20 A1BT3 52 
A1BT3 H21 H21 H 0 1 N N N N N N -23.323 0.381  24.525 -6.075  -1.058 0.569  H21 A1BT3 53 
A1BT3 H22 H22 H 0 1 N N N N N N -25.290 1.271  24.467 -7.243  1.724  -1.138 H22 A1BT3 54 
A1BT3 H23 H23 H 0 1 N N N N N N -20.192 -4.463 25.705 -0.956  1.706  0.916  H23 A1BT3 55 
A1BT3 H25 H25 H 0 1 N N N N N N -12.568 -4.872 29.790 6.814   -1.584 -0.904 H25 A1BT3 56 
A1BT3 H26 H26 H 0 1 N N N N N N -12.696 -7.002 27.218 6.552   0.748  1.642  H26 A1BT3 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 
A1BT3 C02 O01 SING Y N 1  
A1BT3 C02 C03 DOUB Y N 2  
A1BT3 O01 C05 SING Y N 3  
A1BT3 C03 C04 SING Y N 4  
A1BT3 C05 C04 DOUB Y N 5  
A1BT3 C04 C06 SING N N 6  
A1BT3 C06 N08 DOUB N N 7  
A1BT3 C06 N07 SING N N 8  
A1BT3 C12 C13 DOUB Y N 9  
A1BT3 C12 C11 SING Y N 10 
A1BT3 C13 C14 SING Y N 11 
A1BT3 N07 C11 SING N N 12 
A1BT3 C11 C16 DOUB Y N 13 
A1BT3 C14 C15 DOUB Y N 14 
A1BT3 C16 C15 SING Y N 15 
A1BT3 C15 C17 SING N N 16 
A1BT3 C17 N18 SING N N 17 
A1BT3 N18 C19 SING N N 18 
A1BT3 C19 C20 SING N N 19 
A1BT3 C20 C21 SING N N 20 
A1BT3 C21 C22 DOUB Y N 21 
A1BT3 C21 C26 SING Y N 22 
A1BT3 N29 C28 DOUB N N 23 
A1BT3 C22 C23 SING Y N 24 
A1BT3 C26 C25 DOUB Y N 25 
A1BT3 C23 C24 DOUB Y N 26 
A1BT3 C25 C24 SING Y N 27 
A1BT3 C28 C33 SING N N 28 
A1BT3 C28 N27 SING N N 29 
A1BT3 C24 N27 SING N N 30 
A1BT3 C34 C33 SING Y N 31 
A1BT3 C34 C35 DOUB Y N 32 
A1BT3 C33 C32 DOUB Y N 33 
A1BT3 C35 O31 SING Y N 34 
A1BT3 C32 O31 SING Y N 35 
A1BT3 C02 H1  SING N N 36 
A1BT3 C03 H2  SING N N 37 
A1BT3 C05 H3  SING N N 38 
A1BT3 C12 H4  SING N N 39 
A1BT3 C13 H5  SING N N 40 
A1BT3 C14 H6  SING N N 41 
A1BT3 C16 H7  SING N N 42 
A1BT3 C17 H8  SING N N 43 
A1BT3 C17 H9  SING N N 44 
A1BT3 C19 H10 SING N N 45 
A1BT3 C19 H11 SING N N 46 
A1BT3 C20 H12 SING N N 47 
A1BT3 C20 H13 SING N N 48 
A1BT3 C22 H14 SING N N 49 
A1BT3 C23 H15 SING N N 50 
A1BT3 C25 H16 SING N N 51 
A1BT3 C26 H17 SING N N 52 
A1BT3 C32 H18 SING N N 53 
A1BT3 C34 H19 SING N N 54 
A1BT3 C35 H20 SING N N 55 
A1BT3 N07 H21 SING N N 56 
A1BT3 N08 H22 SING N N 57 
A1BT3 N18 H23 SING N N 58 
A1BT3 N27 H25 SING N N 59 
A1BT3 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 
A1BT3 SMILES           ACDLabs              14.52   "N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1ccoc1)c1ccoc1"                                                                                                                               
A1BT3 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)" 
A1BT3 InChIKey         InChI                1.06    CEQWSSYRTMNHBN-UHFFFAOYSA-N                                                                                                                                                        
A1BT3 SMILES_CANONICAL CACTVS               3.385   "N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3cocc3)c2)cc1)c4cocc4"                                                                                                                               
A1BT3 SMILES           CACTVS               3.385   "N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3cocc3)c2)cc1)c4cocc4"                                                                                                                               
A1BT3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(\c1ccoc1)/Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4ccoc4"                                                                                                                   
A1BT3 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 
A1BT3 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-({[2-(4-{[(E)-(furan-3-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-3-carboximidamide"   
A1BT3 "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 
A1BT3 "Create component" 2025-01-21 RCSB 
A1BT3 "Initial release"  2025-11-26 RCSB 
# 
