data_A1AAQ
# 
_chem_comp.id                                    A1AAQ 
_chem_comp.name                                  "4,4'-[pyridine-2,6-diylbis(methyleneoxy)]di(benzene-1-carboximidamide)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-19 
_chem_comp.pdbx_modified_date                    2024-09-13 
_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                        375.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AAQ 
_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        8VDH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AAQ C5  C1  C 0 1 Y N N N N N 7.557  -8.837  16.776 4.789   0.397  -0.002 C5  A1AAQ 1  
A1AAQ C4  C2  C 0 1 Y N N N N N 7.283  -10.108 16.297 4.934   -0.985 0.010  C4  A1AAQ 2  
A1AAQ N3  N1  N 0 1 N N N N N N 15.930 1.823   20.442 -8.843  -2.628 -0.009 N3  A1AAQ 3  
A1AAQ C2  C3  C 0 1 Y N N N N N 4.923  -9.648  16.412 7.321   -0.728 -0.004 C2  A1AAQ 4  
A1AAQ N1  N2  N 0 1 N N N N N N 3.025  -11.081 16.897 9.787   -0.517 -0.018 N1  A1AAQ 5  
A1AAQ C6  C4  C 0 1 N N N N N N 9.172  -7.082  17.053 2.438   0.048  0.019  C6  A1AAQ 6  
A1AAQ C1  C5  C 0 1 N N N N N N 3.514  -10.076 16.210 8.673   -1.328 -0.005 C1  A1AAQ 7  
A1AAQ C10 C6  C 0 1 Y N N N N N 13.326 -6.348  17.024 -1.184  2.225  0.004  C10 A1AAQ 8  
A1AAQ C11 C7  C 0 1 Y N N N N N 12.405 -5.503  17.624 -1.150  0.844  0.012  C11 A1AAQ 9  
A1AAQ C12 C8  C 0 1 N N N N N N 12.794 -4.243  18.344 -2.442  0.067  0.014  C12 A1AAQ 10 
A1AAQ C13 C9  C 0 1 Y N N N N N 14.619 -2.657  18.455 -4.790  0.435  0.006  C13 A1AAQ 11 
A1AAQ C14 C10 C 0 1 Y N N N N N 15.880 -2.301  17.999 -5.905  1.263  -0.002 C14 A1AAQ 12 
A1AAQ C15 C11 C 0 1 Y N N N N N 16.521 -1.200  18.533 -7.170  0.717  -0.007 C15 A1AAQ 13 
A1AAQ C16 C12 C 0 1 Y N N N N N 15.913 -0.419  19.507 -7.330  -0.669 -0.005 C16 A1AAQ 14 
A1AAQ C17 C13 C 0 1 N N N N N N 16.614 0.766   20.070 -8.687  -1.259 -0.011 C17 A1AAQ 15 
A1AAQ C18 C14 C 0 1 Y N N N N N 14.651 -0.787  19.959 -6.207  -1.498 0.002  C18 A1AAQ 16 
A1AAQ C19 C15 C 0 1 Y N N N N N 14.002 -1.894  19.440 -4.945  -0.946 0.008  C19 A1AAQ 17 
A1AAQ C20 C16 C 0 1 Y N N N N N 6.519  -7.972  17.088 5.911   1.216  -0.020 C20 A1AAQ 18 
A1AAQ C21 C17 C 0 1 Y N N N N N 5.211  -8.385  16.909 7.172   0.660  -0.021 C21 A1AAQ 19 
A1AAQ C3  C18 C 0 1 Y N N N N N 5.973  -10.508 16.122 6.191   -1.548 0.009  C3  A1AAQ 20 
A1AAQ C7  C19 C 0 1 Y N N N N N 10.663 -6.881  17.013 1.153   0.835  0.017  C7  A1AAQ 21 
A1AAQ C8  C20 C 0 1 Y N N N N N 11.518 -7.765  16.382 1.198   2.216  -0.001 C8  A1AAQ 22 
A1AAQ C9  C21 C 0 1 Y N N N N N 12.876 -7.492  16.399 0.009   2.930  -0.002 C9  A1AAQ 23 
A1AAQ N2  N3  N 0 1 N N N N N N 2.778  -9.477  15.306 8.810   -2.624 0.005  N2  A1AAQ 24 
A1AAQ N4  N4  N 0 1 N N N N N N 17.914 0.750   20.227 -9.734  -0.484 -0.018 N4  A1AAQ 25 
A1AAQ N5  N5  N 0 1 Y N N N N N 11.090 -5.767  17.615 -0.001  0.197  0.018  N5  A1AAQ 26 
A1AAQ O1  O1  O 0 1 N N N N N N 8.871  -8.470  16.937 3.548   0.948  -0.001 O1  A1AAQ 27 
A1AAQ O2  O2  O 0 1 N N N N N N 14.055 -3.765  17.871 -3.544  0.976  0.006  O2  A1AAQ 28 
A1AAQ H6  H1  H 0 1 N N N N N N 8.092  -10.784 16.061 4.059   -1.619 0.020  H6  A1AAQ 29 
A1AAQ H16 H2  H 0 1 N N N N N N 16.402 2.609   20.842 -8.064  -3.205 -0.004 H16 A1AAQ 30 
A1AAQ H17 H3  H 0 1 N N N N N N 14.937 1.843   20.325 -9.733  -3.015 -0.014 H17 A1AAQ 31 
A1AAQ H2  H4  H 0 1 N N N N N N 3.601  -11.561 17.559 10.674  -0.911 -0.018 H2  A1AAQ 32 
A1AAQ H1  H5  H 0 1 N N N N N N 2.077  -11.367 16.759 9.685   0.448  -0.025 H1  A1AAQ 33 
A1AAQ H7  H6  H 0 1 N N N N N N 8.707  -6.536  16.219 2.486   -0.569 0.916  H7  A1AAQ 34 
A1AAQ H8  H7  H 0 1 N N N N N N 8.777  -6.701  18.006 2.474   -0.592 -0.863 H8  A1AAQ 35 
A1AAQ H11 H8  H 0 1 N N N N N N 14.380 -6.114  17.046 -2.129  2.749  -0.001 H11 A1AAQ 36 
A1AAQ H12 H9  H 0 1 N N N N N N 12.027 -3.474  18.169 -2.486  -0.566 -0.873 H12 A1AAQ 37 
A1AAQ H13 H10 H 0 1 N N N N N N 12.867 -4.450  19.422 -2.491  -0.556 0.907  H13 A1AAQ 38 
A1AAQ H14 H11 H 0 1 N N N N N N 16.360 -2.884  17.227 -5.780  2.336  -0.003 H14 A1AAQ 39 
A1AAQ H15 H12 H 0 1 N N N N N N 17.511 -0.942  18.187 -8.037  1.361  -0.012 H15 A1AAQ 40 
A1AAQ H20 H13 H 0 1 N N N N N N 14.169 -0.200  20.727 -6.328  -2.572 0.004  H20 A1AAQ 41 
A1AAQ H21 H14 H 0 1 N N N N N N 13.020 -2.164  19.799 -4.076  -1.586 0.013  H21 A1AAQ 42 
A1AAQ H22 H15 H 0 1 N N N N N N 6.730  -6.983  17.468 5.795   2.290  -0.033 H22 A1AAQ 43 
A1AAQ H23 H16 H 0 1 N N N N N N 4.402  -7.715  17.160 8.044   1.297  -0.031 H23 A1AAQ 44 
A1AAQ H5  H17 H 0 1 N N N N N N 5.763  -11.502 15.755 6.303   -2.622 0.022  H5  A1AAQ 45 
A1AAQ H9  H18 H 0 1 N N N N N N 11.137 -8.647  15.888 2.146   2.732  -0.014 H9  A1AAQ 46 
A1AAQ H10 H19 H 0 1 N N N N N N 13.575 -8.168  15.928 0.014   4.010  -0.009 H10 A1AAQ 47 
A1AAQ H4  H20 H 0 1 N N N N N N 3.283  -8.758  14.829 8.026   -3.195 0.014  H4  A1AAQ 48 
A1AAQ H18 H21 H 0 1 N N N N N N 18.252 1.597   20.637 -10.624 -0.870 -0.022 H18 A1AAQ 49 
# 
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 
A1AAQ N1  C1  SING N N 1  
A1AAQ C1  N2  DOUB N N 2  
A1AAQ C1  C2  SING N N 3  
A1AAQ C2  C3  DOUB Y N 4  
A1AAQ C3  C4  SING Y N 5  
A1AAQ C4  C5  DOUB Y N 6  
A1AAQ C5  O1  SING N N 7  
A1AAQ O1  C6  SING N N 8  
A1AAQ C6  C7  SING N N 9  
A1AAQ C7  C8  DOUB Y N 10 
A1AAQ C8  C9  SING Y N 11 
A1AAQ C9  C10 DOUB Y N 12 
A1AAQ C10 C11 SING Y N 13 
A1AAQ C11 C12 SING N N 14 
A1AAQ C12 O2  SING N N 15 
A1AAQ O2  C13 SING N N 16 
A1AAQ C13 C14 DOUB Y N 17 
A1AAQ C14 C15 SING Y N 18 
A1AAQ C15 C16 DOUB Y N 19 
A1AAQ C16 C17 SING N N 20 
A1AAQ C17 N3  SING N N 21 
A1AAQ C17 N4  DOUB N N 22 
A1AAQ C16 C18 SING Y N 23 
A1AAQ C18 C19 DOUB Y N 24 
A1AAQ C11 N5  DOUB Y N 25 
A1AAQ C5  C20 SING Y N 26 
A1AAQ C20 C21 DOUB Y N 27 
A1AAQ C2  C21 SING Y N 28 
A1AAQ C7  N5  SING Y N 29 
A1AAQ C13 C19 SING Y N 30 
A1AAQ C4  H6  SING N N 31 
A1AAQ N3  H16 SING N N 32 
A1AAQ N3  H17 SING N N 33 
A1AAQ N1  H2  SING N N 34 
A1AAQ N1  H1  SING N N 35 
A1AAQ C6  H7  SING N N 36 
A1AAQ C6  H8  SING N N 37 
A1AAQ C10 H11 SING N N 38 
A1AAQ C12 H12 SING N N 39 
A1AAQ C12 H13 SING N N 40 
A1AAQ C14 H14 SING N N 41 
A1AAQ C15 H15 SING N N 42 
A1AAQ C18 H20 SING N N 43 
A1AAQ C19 H21 SING N N 44 
A1AAQ C20 H22 SING N N 45 
A1AAQ C21 H23 SING N N 46 
A1AAQ C3  H5  SING N N 47 
A1AAQ C8  H9  SING N N 48 
A1AAQ C9  H10 SING N N 49 
A1AAQ N2  H4  SING N N 50 
A1AAQ N4  H18 SING N N 51 
# 
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 
A1AAQ SMILES           ACDLabs              12.01 "N=C(N)c1ccc(cc1)OCc1cccc(COc2ccc(cc2)C(=N)N)n1"                                                                                               
A1AAQ InChI            InChI                1.06  "InChI=1S/C21H21N5O2/c22-20(23)14-4-8-18(9-5-14)27-12-16-2-1-3-17(26-16)13-28-19-10-6-15(7-11-19)21(24)25/h1-11H,12-13H2,(H3,22,23)(H3,24,25)" 
A1AAQ InChIKey         InChI                1.06  UDMQJIVHWQYKTJ-UHFFFAOYSA-N                                                                                                                    
A1AAQ SMILES_CANONICAL CACTVS               3.385 "NC(=N)c1ccc(OCc2cccc(COc3ccc(cc3)C(N)=N)n2)cc1"                                                                                               
A1AAQ SMILES           CACTVS               3.385 "NC(=N)c1ccc(OCc2cccc(COc3ccc(cc3)C(N)=N)n2)cc1"                                                                                               
A1AAQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/c1ccc(cc1)OCc2nc(ccc2)COc3ccc(cc3)/C(=N\[H])/N"                                                                                   
A1AAQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)COc2ccc(cc2)C(=N)N)COc3ccc(cc3)C(=N)N"                                                                                             
# 
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 
A1AAQ "SYSTEMATIC NAME" ACDLabs              12.01 "4,4'-[pyridine-2,6-diylbis(methyleneoxy)]di(benzene-1-carboximidamide)"            
A1AAQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[6-[(4-carbamimidoylphenoxy)methyl]pyridin-2-yl]methoxy]benzenecarboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AAQ "Create component" 2023-12-19 RCSB 
A1AAQ "Initial release"  2024-09-18 RCSB 
# 
