data_A1AA3
# 
_chem_comp.id                                    A1AA3 
_chem_comp.name                                  "(2P,2'P)-2,2'-(1,3-phenylene)di(pyridin-4-amine)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-08-09 
_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                        262.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AA3 
_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        8VIC 
_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 
A1AA3 C10 C1  C 0 1 Y N N N N N 157.445 159.775 175.146 -1.197 2.039  0.012  C10 A1AA3 1  
A1AA3 C13 C2  C 0 1 Y N N N N N 158.693 156.617 176.284 -3.688 0.608  -0.056 C13 A1AA3 2  
A1AA3 C17 C3  C 0 1 Y N N N N N 160.169 158.011 178.072 -3.607 -2.115 0.147  C17 A1AA3 3  
A1AA3 C20 C4  C 0 1 Y N N N N N 158.214 159.413 170.111 3.687  0.609  0.054  C20 A1AA3 4  
A1AA3 C02 C5  C 0 1 Y N N N N N 158.392 158.995 168.827 4.887  -0.099 0.041  C02 A1AA3 5  
A1AA3 C03 C6  C 0 1 Y N N N N N 158.448 157.673 168.543 4.835  -1.490 -0.064 C03 A1AA3 6  
A1AA3 C04 C7  C 0 1 Y N N N N N 158.325 156.745 169.549 3.608  -2.114 -0.152 C04 A1AA3 7  
A1AA3 C06 C8  C 0 1 Y N N N N N 158.095 158.455 171.117 2.491  -0.093 -0.038 C06 A1AA3 8  
A1AA3 C07 C9  C 0 1 Y N N N N N 157.885 158.906 172.560 1.203  0.645  -0.021 C07 A1AA3 9  
A1AA3 C08 C10 C 0 1 Y N N N N N 157.078 160.003 172.798 1.197  2.039  -0.017 C08 A1AA3 10 
A1AA3 C09 C11 C 0 1 Y N N N N N 156.860 160.440 174.088 -0.000 2.727  -0.001 C09 A1AA3 11 
A1AA3 C11 C12 C 0 1 Y N N N N N 158.252 158.676 174.916 -1.203 0.645  0.014  C11 A1AA3 12 
A1AA3 C12 C13 C 0 1 Y N N N N N 158.882 157.967 176.110 -2.491 -0.093 0.034  C12 A1AA3 13 
A1AA3 C14 C14 C 0 1 Y N N N N N 159.232 155.983 177.319 -4.887 -0.099 -0.036 C14 A1AA3 14 
A1AA3 C16 C15 C 0 1 Y N N N N N 159.960 156.643 178.211 -4.835 -1.490 0.067  C16 A1AA3 15 
A1AA3 C19 C16 C 0 1 Y N N N N N 158.479 158.233 173.619 0.000  -0.054 -0.002 C19 A1AA3 16 
A1AA3 N01 N1  N 0 1 N N N N N N 158.525 159.973 167.763 6.107  0.564  0.131  N01 A1AA3 17 
A1AA3 N05 N2  N 0 1 Y N N N N N 158.148 157.141 170.816 2.489  -1.417 -0.137 N05 A1AA3 18 
A1AA3 N15 N3  N 0 1 N N N N N N 159.023 154.555 177.479 -6.108 0.564  -0.118 N15 A1AA3 19 
A1AA3 N18 N4  N 0 1 Y N N N N N 159.626 158.693 177.010 -2.488 -1.417 0.137  N18 A1AA3 20 
A1AA3 H1  H1  H 0 1 N N N N N N 157.272 160.114 176.157 -2.131 2.582  0.025  H1  A1AA3 21 
A1AA3 H2  H2  H 0 1 N N N N N N 158.099 156.065 175.571 -3.687 1.685  -0.135 H2  A1AA3 22 
A1AA3 H3  H3  H 0 1 N N N N N N 160.762 158.540 178.803 -3.562 -3.191 0.228  H3  A1AA3 23 
A1AA3 H4  H4  H 0 1 N N N N N N 158.166 160.466 170.345 3.687  1.685  0.139  H4  A1AA3 24 
A1AA3 H5  H5  H 0 1 N N N N N N 158.590 157.347 167.523 5.745  -2.071 -0.078 H5  A1AA3 25 
A1AA3 H6  H6  H 0 1 N N N N N N 158.371 155.691 169.317 3.563  -3.190 -0.233 H6  A1AA3 26 
A1AA3 H7  H7  H 0 1 N N N N N N 156.616 160.520 171.970 2.131  2.582  -0.028 H7  A1AA3 27 
A1AA3 H8  H8  H 0 1 N N N N N N 156.233 161.300 174.269 -0.000 3.807  0.002  H8  A1AA3 28 
A1AA3 H9  H9  H 0 1 N N N N N N 160.392 156.116 179.049 -5.745 -2.071 0.077  H9  A1AA3 29 
A1AA3 H10 H10 H 0 1 N N N N N N 159.110 157.376 173.437 0.000  -1.133 -0.004 H10 A1AA3 30 
A1AA3 H11 H11 H 0 1 N N N N N N 158.461 160.894 168.146 6.130  1.531  0.204  H11 A1AA3 31 
A1AA3 H12 H12 H 0 1 N N N N N N 159.412 159.860 167.315 6.936  0.059  0.121  H12 A1AA3 32 
A1AA3 H13 H13 H 0 1 N N N N N N 159.494 154.239 178.303 -6.130 1.531  -0.190 H13 A1AA3 33 
A1AA3 H14 H14 H 0 1 N N N N N N 158.044 154.369 177.562 -6.936 0.060  -0.103 H14 A1AA3 34 
# 
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 
A1AA3 N01 C02 SING N N 1  
A1AA3 C03 C02 DOUB Y N 2  
A1AA3 C03 C04 SING Y N 3  
A1AA3 C02 C20 SING Y N 4  
A1AA3 C04 N05 DOUB Y N 5  
A1AA3 C20 C06 DOUB Y N 6  
A1AA3 N05 C06 SING Y N 7  
A1AA3 C06 C07 SING N N 8  
A1AA3 C07 C08 DOUB Y N 9  
A1AA3 C07 C19 SING Y N 10 
A1AA3 C08 C09 SING Y N 11 
A1AA3 C19 C11 DOUB Y N 12 
A1AA3 C09 C10 DOUB Y N 13 
A1AA3 C11 C10 SING Y N 14 
A1AA3 C11 C12 SING N N 15 
A1AA3 C12 C13 DOUB Y N 16 
A1AA3 C12 N18 SING Y N 17 
A1AA3 C13 C14 SING Y N 18 
A1AA3 N18 C17 DOUB Y N 19 
A1AA3 C14 N15 SING N N 20 
A1AA3 C14 C16 DOUB Y N 21 
A1AA3 C17 C16 SING Y N 22 
A1AA3 C10 H1  SING N N 23 
A1AA3 C13 H2  SING N N 24 
A1AA3 C17 H3  SING N N 25 
A1AA3 C20 H4  SING N N 26 
A1AA3 C03 H5  SING N N 27 
A1AA3 C04 H6  SING N N 28 
A1AA3 C08 H7  SING N N 29 
A1AA3 C09 H8  SING N N 30 
A1AA3 C16 H9  SING N N 31 
A1AA3 C19 H10 SING N N 32 
A1AA3 N01 H11 SING N N 33 
A1AA3 N01 H12 SING N N 34 
A1AA3 N15 H13 SING N N 35 
A1AA3 N15 H14 SING N N 36 
# 
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 
A1AA3 SMILES           ACDLabs              12.01 "Nc1cc(ncc1)c1cc(ccc1)c1cc(N)ccn1"                                                                           
A1AA3 InChI            InChI                1.06  "InChI=1S/C16H14N4/c17-13-4-6-19-15(9-13)11-2-1-3-12(8-11)16-10-14(18)5-7-20-16/h1-10H,(H2,17,19)(H2,18,20)" 
A1AA3 InChIKey         InChI                1.06  XLXGLQRJMSGVPH-UHFFFAOYSA-N                                                                                  
A1AA3 SMILES_CANONICAL CACTVS               3.385 "Nc1ccnc(c1)c2cccc(c2)c3cc(N)ccn3"                                                                           
A1AA3 SMILES           CACTVS               3.385 "Nc1ccnc(c1)c2cccc(c2)c3cc(N)ccn3"                                                                           
A1AA3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)c2cc(ccn2)N)c3cc(ccn3)N"                                                                         
A1AA3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)c2cc(ccn2)N)c3cc(ccn3)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 
A1AA3 "SYSTEMATIC NAME" ACDLabs              12.01 "(2P,2'P)-2,2'-(1,3-phenylene)di(pyridin-4-amine)"  
A1AA3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[3-(4-azanylpyridin-2-yl)phenyl]pyridin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AA3 "Create component" 2024-01-04 RCSB 
A1AA3 "Initial release"  2024-08-14 RCSB 
# 
