data_A1BTY
# 
_chem_comp.id                                    A1BTY 
_chem_comp.name                                  "N-[3-({[2-(4-{[(E)-(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                     2025-01-20 
_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                        427.498 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTY 
_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        9MWO 
_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 
A1BTY C11 C1  C 0 1 Y N N N N N -28.763 -35.133 -186.885 5.381   0.773  0.022  C11 A1BTY 1  
A1BTY C12 C2  C 0 1 Y N N N N N -29.054 -36.188 -186.019 5.751   2.082  -0.261 C12 A1BTY 2  
A1BTY C13 C3  C 0 1 Y N N N N N -28.097 -36.699 -185.162 4.823   3.099  -0.155 C13 A1BTY 3  
A1BTY C14 C4  C 0 1 Y N N N N N -26.839 -36.130 -185.129 3.526   2.816  0.232  C14 A1BTY 4  
A1BTY C15 C5  C 0 1 Y N N N N N -26.526 -35.076 -185.967 3.154   1.514  0.515  C15 A1BTY 5  
A1BTY C16 C6  C 0 1 Y N N N N N -27.484 -34.555 -186.860 4.077   0.492  0.411  C16 A1BTY 6  
A1BTY C17 C7  C 0 1 N N N N N N -25.118 -34.539 -185.835 1.740   1.210  0.937  C17 A1BTY 7  
A1BTY C02 C8  C 0 1 Y N N N N N -30.266 -36.905 -188.597 8.634   -1.097 0.090  C02 A1BTY 8  
A1BTY C03 C9  C 0 1 Y N N N N N -29.064 -37.539 -188.851 9.948   -1.026 0.443  C03 A1BTY 9  
A1BTY C04 C10 C 0 1 Y N N N N N -29.359 -38.874 -189.012 10.547  -2.226 0.020  C04 A1BTY 10 
A1BTY C05 C11 C 0 1 Y N N N N N -30.726 -39.034 -188.846 9.581   -2.965 -0.565 C05 A1BTY 11 
A1BTY C06 C12 C 0 1 N N N N N N -30.621 -35.476 -188.308 7.618   -0.060 0.328  C06 A1BTY 12 
A1BTY C19 C13 C 0 1 N N N N N N -24.668 -33.416 -183.712 -0.464  0.623  0.123  C19 A1BTY 13 
A1BTY C20 C14 C 0 1 N N N N N N -24.449 -33.593 -182.206 -1.280  0.332  -1.138 C20 A1BTY 14 
A1BTY C21 C15 C 0 1 Y N N N N N -23.032 -33.237 -181.802 -2.704  0.023  -0.755 C21 A1BTY 15 
A1BTY C22 C16 C 0 1 Y N N N N N -22.491 -33.684 -180.595 -3.632  1.044  -0.669 C22 A1BTY 16 
A1BTY C23 C17 C 0 1 Y N N N N N -21.181 -33.336 -180.260 -4.938  0.764  -0.317 C23 A1BTY 17 
A1BTY C24 C18 C 0 1 Y N N N N N -20.411 -32.532 -181.111 -5.319  -0.545 -0.051 C24 A1BTY 18 
A1BTY C25 C19 C 0 1 Y N N N N N -20.963 -32.100 -182.313 -4.384  -1.569 -0.139 C25 A1BTY 19 
A1BTY C26 C20 C 0 1 Y N N N N N -22.266 -32.444 -182.649 -3.081  -1.282 -0.495 C26 A1BTY 20 
A1BTY C32 C21 C 0 1 Y N N N N N -15.067 -32.791 -180.656 -10.780 -1.107 1.300  C32 A1BTY 21 
A1BTY C33 C22 C 0 1 Y N N N N N -14.614 -31.625 -181.254 -11.272 -0.270 0.363  C33 A1BTY 22 
A1BTY C34 C23 C 0 1 Y N N N N N -15.708 -30.853 -181.607 -10.178 0.202  -0.384 C34 A1BTY 23 
A1BTY C35 C24 C 0 1 Y N N N N N -16.820 -31.579 -181.216 -9.064  -0.379 0.142  C35 A1BTY 24 
A1BTY C36 C25 C 0 1 N N N N N N -18.293 -31.327 -181.293 -7.682  -0.178 -0.322 C36 A1BTY 25 
A1BTY N07 N1  N 0 1 N N N N N N -31.773 -35.027 -188.607 7.947   1.050  0.934  N07 A1BTY 26 
A1BTY N08 N2  N 0 1 N N N N N N -29.735 -34.667 -187.707 6.317   -0.259 -0.090 N08 A1BTY 27 
A1BTY N18 N3  N 0 1 N N N N N N -24.698 -34.714 -184.421 0.924   0.925  -0.251 N18 A1BTY 28 
A1BTY N37 N4  N 0 1 N N N N N N -18.691 -30.265 -181.845 -7.441  0.621  -1.328 N37 A1BTY 29 
A1BTY N38 N5  N 0 1 N N N N N N -19.134 -32.222 -180.748 -6.640  -0.832 0.305  N38 A1BTY 30 
A1BTY O01 O1  O 0 1 Y N N N N N -31.296 -37.799 -188.575 8.429   -2.281 -0.521 O01 A1BTY 31 
A1BTY O31 O2  O 0 1 Y N N N N N -16.451 -32.762 -180.631 -9.448  -1.171 1.164  O31 A1BTY 32 
A1BTY H1  H1  H 0 1 N N N N N N -30.047 -36.614 -186.018 6.764   2.304  -0.563 H1  A1BTY 33 
A1BTY H2  H2  H 0 1 N N N N N N -28.332 -37.537 -184.523 5.110   4.117  -0.375 H2  A1BTY 34 
A1BTY H3  H3  H 0 1 N N N N N N -26.095 -36.511 -184.444 2.801   3.612  0.314  H3  A1BTY 35 
A1BTY H4  H4  H 0 1 N N N N N N -27.239 -33.729 -187.511 3.786   -0.524 0.632  H4  A1BTY 36 
A1BTY H5  H5  H 0 1 N N N N N N -24.441 -35.097 -186.499 1.736   0.343  1.597  H5  A1BTY 37 
A1BTY H6  H6  H 0 1 N N N N N N -25.097 -33.472 -186.103 1.325   2.069  1.464  H6  A1BTY 38 
A1BTY H7  H7  H 0 1 N N N N N N -28.089 -37.079 -188.911 10.436  -0.207 0.951  H7  A1BTY 39 
A1BTY H8  H8  H 0 1 N N N N N N -28.650 -39.659 -189.229 11.583  -2.504 0.141  H8  A1BTY 40 
A1BTY H9  H9  H 0 1 N N N N N N -31.261 -39.970 -188.916 9.714   -3.946 -0.998 H9  A1BTY 41 
A1BTY H10 H10 H 0 1 N N N N N N -23.849 -32.806 -184.121 -0.894  1.479  0.644  H10 A1BTY 42 
A1BTY H11 H11 H 0 1 N N N N N N -25.626 -32.900 -183.874 -0.483  -0.248 0.777  H11 A1BTY 43 
A1BTY H12 H12 H 0 1 N N N N N N -25.149 -32.940 -181.664 -1.261  1.204  -1.793 H12 A1BTY 44 
A1BTY H13 H13 H 0 1 N N N N N N -24.644 -34.642 -181.938 -0.850  -0.523 -1.660 H13 A1BTY 45 
A1BTY H14 H14 H 0 1 N N N N N N -23.081 -34.294 -179.926 -3.336  2.061  -0.876 H14 A1BTY 46 
A1BTY H15 H15 H 0 1 N N N N N N -20.756 -33.691 -179.333 -5.663  1.562  -0.250 H15 A1BTY 47 
A1BTY H16 H16 H 0 1 N N N N N N -20.376 -31.495 -182.988 -4.676  -2.588 0.068  H16 A1BTY 48 
A1BTY H17 H17 H 0 1 N N N N N N -22.689 -32.092 -183.578 -2.353  -2.078 -0.564 H17 A1BTY 49 
A1BTY H18 H18 H 0 1 N N N N N N -14.445 -33.587 -180.274 -11.363 -1.635 2.040  H18 A1BTY 50 
A1BTY H19 H19 H 0 1 N N N N N N -13.579 -31.362 -181.417 -12.310 -0.011 0.214  H19 A1BTY 51 
A1BTY H20 H20 H 0 1 N N N N N N -15.696 -29.886 -182.087 -10.214 0.891  -1.215 H20 A1BTY 52 
A1BTY H21 H21 H 0 1 N N N N N N -31.882 -34.069 -188.341 7.262   1.694  1.172  H21 A1BTY 53 
A1BTY H22 H22 H 0 1 N N N N N N -29.794 -33.682 -187.872 6.052   -1.115 -0.460 H22 A1BTY 54 
A1BTY H23 H23 H 0 1 N N N N N N -25.344 -35.323 -183.961 0.964   1.689  -0.909 H23 A1BTY 55 
A1BTY H25 H25 H 0 1 N N N N N N -19.687 -30.182 -181.823 -6.545  0.684  -1.693 H25 A1BTY 56 
A1BTY H26 H26 H 0 1 N N N N N N -18.773 -32.732 -179.967 -6.825  -1.491 0.993  H26 A1BTY 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 
A1BTY C04 C03 SING Y N 1  
A1BTY C04 C05 DOUB Y N 2  
A1BTY C03 C02 DOUB Y N 3  
A1BTY C05 O01 SING Y N 4  
A1BTY N07 C06 DOUB N N 5  
A1BTY C02 O01 SING Y N 6  
A1BTY C02 C06 SING N N 7  
A1BTY C06 N08 SING N N 8  
A1BTY N08 C11 SING N N 9  
A1BTY C11 C16 DOUB Y N 10 
A1BTY C11 C12 SING Y N 11 
A1BTY C16 C15 SING Y N 12 
A1BTY C12 C13 DOUB Y N 13 
A1BTY C15 C17 SING N N 14 
A1BTY C15 C14 DOUB Y N 15 
A1BTY C17 N18 SING N N 16 
A1BTY C13 C14 SING Y N 17 
A1BTY N18 C19 SING N N 18 
A1BTY C19 C20 SING N N 19 
A1BTY C26 C25 DOUB Y N 20 
A1BTY C26 C21 SING Y N 21 
A1BTY C25 C24 SING Y N 22 
A1BTY C20 C21 SING N N 23 
A1BTY N37 C36 DOUB N N 24 
A1BTY C21 C22 DOUB Y N 25 
A1BTY C34 C33 SING Y N 26 
A1BTY C34 C35 DOUB Y N 27 
A1BTY C36 C35 SING N N 28 
A1BTY C36 N38 SING N N 29 
A1BTY C33 C32 DOUB Y N 30 
A1BTY C35 O31 SING Y N 31 
A1BTY C24 N38 SING N N 32 
A1BTY C24 C23 DOUB Y N 33 
A1BTY C32 O31 SING Y N 34 
A1BTY C22 C23 SING Y N 35 
A1BTY C12 H1  SING N N 36 
A1BTY C13 H2  SING N N 37 
A1BTY C14 H3  SING N N 38 
A1BTY C16 H4  SING N N 39 
A1BTY C17 H5  SING N N 40 
A1BTY C17 H6  SING N N 41 
A1BTY C03 H7  SING N N 42 
A1BTY C04 H8  SING N N 43 
A1BTY C05 H9  SING N N 44 
A1BTY C19 H10 SING N N 45 
A1BTY C19 H11 SING N N 46 
A1BTY C20 H12 SING N N 47 
A1BTY C20 H13 SING N N 48 
A1BTY C22 H14 SING N N 49 
A1BTY C23 H15 SING N N 50 
A1BTY C25 H16 SING N N 51 
A1BTY C26 H17 SING N N 52 
A1BTY C32 H18 SING N N 53 
A1BTY C33 H19 SING N N 54 
A1BTY C34 H20 SING N N 55 
A1BTY N07 H21 SING N N 56 
A1BTY N08 H22 SING N N 57 
A1BTY N18 H23 SING N N 58 
A1BTY N37 H25 SING N N 59 
A1BTY 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 
A1BTY SMILES           ACDLabs              14.52   "N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1ccco1)c1ccco1"                                                                                                                      
A1BTY InChI            InChI                1.06    "InChI=1S/C25H25N5O2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)" 
A1BTY InChIKey         InChI                1.06    GNFGEHHGBYVPGG-UHFFFAOYSA-N                                                                                                                                               
A1BTY SMILES_CANONICAL CACTVS               3.385   "N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3occc3)c2)cc1)c4occc4"                                                                                                                      
A1BTY SMILES           CACTVS               3.385   "N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3occc3)c2)cc1)c4occc4"                                                                                                                      
A1BTY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(\c1ccco1)/Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4ccco4"                                                                                                          
A1BTY SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)NC(=N)c2ccco2)CNCCc3ccc(cc3)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 
A1BTY "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-({[2-(4-{[(E)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide"   
A1BTY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[4-[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 
A1BTY "Create component" 2025-01-20 RCSB 
A1BTY "Initial release"  2025-11-26 RCSB 
# 
