data_A1BT0
# 
_chem_comp.id                                    A1BT0 
_chem_comp.name                                  "N-[3-({[2-(4-{[(E)-imino(1,2-oxazol-3-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,2-oxazole-3-carboximidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 N7 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                        429.474 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BT0 
_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        9MWQ 
_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 
A1BT0 C04 C1  C 0 1 Y N N N N N -31.130 -39.566 -79.885 9.703   -1.598 0.434  C04 A1BT0 1  
A1BT0 C05 C2  C 0 1 Y N N N N N -31.295 -40.890 -80.230 10.118  -2.715 -0.206 C05 A1BT0 2  
A1BT0 C11 C3  C 0 1 Y N N N N N -30.830 -37.396 -77.604 5.291   0.739  0.165  C11 A1BT0 3  
A1BT0 C12 C4  C 0 1 Y N N N N N -31.106 -38.533 -76.864 5.794   2.034  0.172  C12 A1BT0 4  
A1BT0 C13 C5  C 0 1 Y N N N N N -30.152 -39.108 -76.037 4.955   3.098  0.439  C13 A1BT0 5  
A1BT0 C14 C6  C 0 1 Y N N N N N -28.918 -38.512 -75.904 3.615   2.875  0.700  C14 A1BT0 6  
A1BT0 C15 C7  C 0 1 Y N N N N N -28.618 -37.366 -76.610 3.111   1.588  0.694  C15 A1BT0 7  
A1BT0 C16 C8  C 0 1 Y N N N N N -29.574 -36.785 -77.461 3.944   0.519  0.427  C16 A1BT0 8  
A1BT0 C17 C9  C 0 1 N N N N N N -27.246 -36.773 -76.364 1.650   1.350  0.979  C17 A1BT0 9  
A1BT0 C03 C10 C 0 1 Y N N N N N -32.385 -39.039 -79.559 8.358   -1.435 0.001  C03 A1BT0 10 
A1BT0 C06 C11 C 0 1 N N N N N N -32.676 -37.637 -79.121 7.416   -0.360 0.400  C06 A1BT0 11 
A1BT0 C19 C12 C 0 1 N N N N N N -26.410 -35.559 -74.375 -0.538  1.161  -0.041 C19 A1BT0 12 
A1BT0 C20 C13 C 0 1 N N N N N N -25.952 -35.720 -72.922 -1.292  1.209  -1.371 C20 A1BT0 13 
A1BT0 C21 C14 C 0 1 Y N N N N N -24.512 -35.268 -72.769 -2.760  0.975  -1.126 C21 A1BT0 14 
A1BT0 C22 C15 C 0 1 Y N N N N N -24.000 -34.296 -73.623 -3.266  -0.312 -1.144 C22 A1BT0 15 
A1BT0 C23 C16 C 0 1 Y N N N N N -22.678 -33.868 -73.501 -4.611  -0.530 -0.920 C23 A1BT0 16 
A1BT0 C24 C17 C 0 1 Y N N N N N -21.828 -34.407 -72.535 -5.456  0.545  -0.675 C24 A1BT0 17 
A1BT0 C25 C18 C 0 1 Y N N N N N -22.358 -35.383 -71.679 -4.944  1.836  -0.656 C25 A1BT0 18 
A1BT0 C26 C19 C 0 1 Y N N N N N -23.682 -35.819 -71.794 -3.598  2.047  -0.877 C26 A1BT0 19 
A1BT0 C28 C20 C 0 1 N N N N N N -19.429 -34.687 -72.255 -7.227  -0.748 0.312  C28 A1BT0 20 
A1BT0 C33 C21 C 0 1 Y N N N N N -18.066 -34.203 -72.640 -8.672  -1.058 0.442  C33 A1BT0 21 
A1BT0 C34 C22 C 0 1 Y N N N N N -17.170 -33.528 -71.806 -9.255  -2.123 1.182  C34 A1BT0 22 
A1BT0 C35 C23 C 0 1 Y N N N N N -16.015 -33.266 -72.521 -10.585 -1.970 0.982  C35 A1BT0 23 
A1BT0 N02 N1  N 0 1 Y N N N N N -33.317 -40.015 -79.700 8.118   -2.425 -0.822 N02 A1BT0 24 
A1BT0 N07 N2  N 0 1 N N N N N N -31.806 -36.889 -78.408 6.136   -0.339 -0.110 N07 A1BT0 25 
A1BT0 N08 N3  N 0 1 N N N N N N -33.789 -37.144 -79.483 7.799   0.564  1.233  N08 A1BT0 26 
A1BT0 N18 N4  N 0 1 N N N N N N -26.990 -36.819 -74.895 0.893   1.389  -0.280 N18 A1BT0 27 
A1BT0 N27 N5  N 0 1 N N N N N N -20.536 -33.944 -72.462 -6.818  0.327  -0.447 N27 A1BT0 28 
A1BT0 N29 N6  N 0 1 N N N N N N -19.477 -35.832 -71.726 -6.346  -1.492 0.914  N29 A1BT0 29 
A1BT0 N32 N7  N 0 1 Y N N N N N -17.478 -34.371 -73.853 -9.669  -0.401 -0.097 N32 A1BT0 30 
A1BT0 O01 O1  O 0 1 Y N N N N N -32.646 -41.092 -80.097 9.082   -3.144 -0.941 O01 A1BT0 31 
A1BT0 O31 O2  O 0 1 Y N N N N N -16.272 -33.808 -73.755 -10.733 -0.899 0.190  O31 A1BT0 32 
A1BT0 H1  H1  H 0 1 N N N N N N -30.194 -39.028 -79.869 10.262  -0.977 1.118  H1  A1BT0 33 
A1BT0 H2  H2  H 0 1 N N N N N N -30.540 -41.600 -80.533 11.094  -3.172 -0.138 H2  A1BT0 34 
A1BT0 H3  H3  H 0 1 N N N N N N -32.086 -38.982 -76.932 6.840   2.209  -0.031 H3  A1BT0 35 
A1BT0 H4  H4  H 0 1 N N N N N N -30.376 -40.018 -75.500 5.345   4.105  0.444  H4  A1BT0 36 
A1BT0 H5  H5  H 0 1 N N N N N N -28.181 -38.944 -75.243 2.961   3.709  0.909  H5  A1BT0 37 
A1BT0 H6  H6  H 0 1 N N N N N N -29.345 -35.877 -78.000 3.550   -0.486 0.422  H6  A1BT0 38 
A1BT0 H7  H7  H 0 1 N N N N N N -26.483 -37.360 -76.896 1.526   0.373  1.447  H7  A1BT0 39 
A1BT0 H8  H8  H 0 1 N N N N N N -27.219 -35.731 -76.717 1.280   2.125  1.650  H8  A1BT0 40 
A1BT0 H9  H9  H 0 1 N N N N N N -25.546 -35.279 -74.995 -0.924  1.935  0.624  H9  A1BT0 41 
A1BT0 H10 H10 H 0 1 N N N N N N -27.170 -34.766 -74.426 -0.678  0.183  0.421  H10 A1BT0 42 
A1BT0 H11 H11 H 0 1 N N N N N N -26.595 -35.111 -72.270 -1.152  2.187  -1.832 H11 A1BT0 43 
A1BT0 H12 H12 H 0 1 N N N N N N -26.033 -36.778 -72.631 -0.906  0.436  -2.035 H12 A1BT0 44 
A1BT0 H13 H13 H 0 1 N N N N N N -24.632 -33.869 -74.387 -2.608  -1.147 -1.335 H13 A1BT0 45 
A1BT0 H14 H14 H 0 1 N N N N N N -22.305 -33.104 -74.167 -5.005  -1.536 -0.935 H14 A1BT0 46 
A1BT0 H15 H15 H 0 1 N N N N N N -21.728 -35.809 -70.912 -5.599  2.674  -0.466 H15 A1BT0 47 
A1BT0 H16 H16 H 0 1 N N N N N N -24.060 -36.581 -71.129 -3.199  3.050  -0.859 H16 A1BT0 48 
A1BT0 H17 H17 H 0 1 N N N N N N -17.349 -33.257 -70.776 -8.753  -2.879 1.768  H17 A1BT0 49 
A1BT0 H18 H18 H 0 1 N N N N N N -15.123 -32.756 -72.187 -11.373 -2.590 1.383  H18 A1BT0 50 
A1BT0 H19 H19 H 0 1 N N N N N N -31.884 -35.894 -78.475 5.822   -1.074 -0.661 H19 A1BT0 51 
A1BT0 H20 H20 H 0 1 N N N N N N -33.897 -36.198 -79.177 7.160   1.214  1.564  H20 A1BT0 52 
A1BT0 H21 H21 H 0 1 N N N N N N -27.856 -36.990 -74.425 1.044   2.261  -0.765 H21 A1BT0 53 
A1BT0 H23 H23 H 0 1 N N N N N N -20.403 -32.959 -72.573 -7.475  0.933  -0.824 H23 A1BT0 54 
A1BT0 H24 H24 H 0 1 N N N N N N -20.412 -36.098 -71.493 -5.410  -1.239 0.905  H24 A1BT0 55 
# 
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 
A1BT0 C05 O01 SING Y N 1  
A1BT0 C05 C04 DOUB Y N 2  
A1BT0 O01 N02 SING Y N 3  
A1BT0 C04 C03 SING Y N 4  
A1BT0 N02 C03 DOUB Y N 5  
A1BT0 C03 C06 SING N N 6  
A1BT0 N08 C06 DOUB N N 7  
A1BT0 C06 N07 SING N N 8  
A1BT0 N07 C11 SING N N 9  
A1BT0 C11 C16 DOUB Y N 10 
A1BT0 C11 C12 SING Y N 11 
A1BT0 C16 C15 SING Y N 12 
A1BT0 C12 C13 DOUB Y N 13 
A1BT0 C15 C17 SING N N 14 
A1BT0 C15 C14 DOUB Y N 15 
A1BT0 C17 N18 SING N N 16 
A1BT0 C13 C14 SING Y N 17 
A1BT0 N18 C19 SING N N 18 
A1BT0 C19 C20 SING N N 19 
A1BT0 N32 O31 SING Y N 20 
A1BT0 N32 C33 DOUB Y N 21 
A1BT0 O31 C35 SING Y N 22 
A1BT0 C22 C23 DOUB Y N 23 
A1BT0 C22 C21 SING Y N 24 
A1BT0 C23 C24 SING Y N 25 
A1BT0 C20 C21 SING N N 26 
A1BT0 C21 C26 DOUB Y N 27 
A1BT0 C33 C28 SING N N 28 
A1BT0 C33 C34 SING Y N 29 
A1BT0 C24 N27 SING N N 30 
A1BT0 C24 C25 DOUB Y N 31 
A1BT0 C35 C34 DOUB Y N 32 
A1BT0 N27 C28 SING N N 33 
A1BT0 C28 N29 DOUB N N 34 
A1BT0 C26 C25 SING Y N 35 
A1BT0 C04 H1  SING N N 36 
A1BT0 C05 H2  SING N N 37 
A1BT0 C12 H3  SING N N 38 
A1BT0 C13 H4  SING N N 39 
A1BT0 C14 H5  SING N N 40 
A1BT0 C16 H6  SING N N 41 
A1BT0 C17 H7  SING N N 42 
A1BT0 C17 H8  SING N N 43 
A1BT0 C19 H9  SING N N 44 
A1BT0 C19 H10 SING N N 45 
A1BT0 C20 H11 SING N N 46 
A1BT0 C20 H12 SING N N 47 
A1BT0 C22 H13 SING N N 48 
A1BT0 C23 H14 SING N N 49 
A1BT0 C25 H15 SING N N 50 
A1BT0 C26 H16 SING N N 51 
A1BT0 C34 H17 SING N N 52 
A1BT0 C35 H18 SING N N 53 
A1BT0 N07 H19 SING N N 54 
A1BT0 N08 H20 SING N N 55 
A1BT0 N18 H21 SING N N 56 
A1BT0 N27 H23 SING N N 57 
A1BT0 N29 H24 SING N N 58 
# 
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 
A1BT0 SMILES           ACDLabs              14.52   "N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1ccon1)c1ccon1"                                                                                                                         
A1BT0 InChI            InChI                1.06    "InChI=1S/C23H23N7O2/c24-22(20-9-12-31-29-20)27-18-6-4-16(5-7-18)8-11-26-15-17-2-1-3-19(14-17)28-23(25)21-10-13-32-30-21/h1-7,9-10,12-14,26H,8,11,15H2,(H2,24,27)(H2,25,28)" 
A1BT0 InChIKey         InChI                1.06    MPOMAHQBFHGXEU-UHFFFAOYSA-N                                                                                                                                                  
A1BT0 SMILES_CANONICAL CACTVS               3.385   "N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3ccon3)c2)cc1)c4ccon4"                                                                                                                         
A1BT0 SMILES           CACTVS               3.385   "N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3ccon3)c2)cc1)c4ccon4"                                                                                                                         
A1BT0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(\c1ccon1)/Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4ccon4"                                                                                                             
A1BT0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)NC(=N)c2ccon2)CNCCc3ccc(cc3)NC(=N)c4ccon4"                                                                                                                       
# 
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 
A1BT0 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-({[2-(4-{[(E)-imino(1,2-oxazol-3-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,2-oxazole-3-carboximidamide"     
A1BT0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[4-[2-[[3-[[~{C}-(1,2-oxazol-3-yl)carbonimidoyl]amino]phenyl]methylamino]ethyl]phenyl]-1,2-oxazole-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 
A1BT0 "Create component" 2025-01-21 RCSB 
A1BT0 "Initial release"  2025-11-26 RCSB 
# 
