data_A1AEY
# 
_chem_comp.id                                    A1AEY 
_chem_comp.name                                  "(6M)-1-[(imidazolidin-1-yl)methyl]-6-(1H-indol-3-yl)-1H-benzotriazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-16 
_chem_comp.pdbx_modified_date                    2024-08-16 
_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                        318.376 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AEY 
_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        8W1H 
_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 
A1AEY C1  C1  C 0 1 Y N N N N N 37.991 -64.154 -35.142 -5.828 1.107  -1.365 C1  A1AEY 1  
A1AEY C2  C2  C 0 1 Y N N N N N 38.583 -64.912 -34.137 -4.961 0.264  -2.048 C2  A1AEY 2  
A1AEY C3  C3  C 0 1 Y N N N N N 38.953 -64.341 -32.938 -3.801 -0.159 -1.462 C3  A1AEY 3  
A1AEY C4  C4  C 0 1 Y N N N N N 38.731 -62.972 -32.743 -3.485 0.258  -0.170 C4  A1AEY 4  
A1AEY C5  C5  C 0 1 Y N N N N N 38.980 -62.042 -31.667 -2.355 0.004  0.738  C5  A1AEY 5  
A1AEY C6  C6  C 0 1 Y N N N N N 39.548 -62.419 -30.369 -1.169 -0.840 0.460  C6  A1AEY 6  
A1AEY C7  C7  C 0 1 Y N N N N N 39.003 -61.912 -29.170 -1.337 -2.139 -0.038 C7  A1AEY 7  
A1AEY C8  C8  C 0 1 Y N N N N N 39.472 -62.287 -27.933 -0.259 -2.927 -0.298 C8  A1AEY 8  
A1AEY C9  C9  C 0 1 Y N N N N N 40.507 -63.220 -27.900 1.038  -2.444 -0.067 C9  A1AEY 9  
A1AEY N1  N1  N 0 1 Y N N N N N 41.183 -63.786 -26.850 2.261  -2.986 -0.228 N1  A1AEY 10 
A1AEY N2  N2  N 0 1 Y N N N N N 42.066 -64.610 -27.345 3.172  -2.148 0.123  N2  A1AEY 11 
A1AEY N3  N3  N 0 1 Y N N N N N 42.007 -64.580 -28.698 2.570  -0.956 0.552  N3  A1AEY 12 
A1AEY C10 C10 C 0 1 N N N N N N 42.915 -65.403 -29.522 3.253  0.248  1.032  C10 A1AEY 13 
A1AEY N4  N4  N 0 1 N N N N N N 44.110 -64.743 -30.076 3.528  1.140  -0.102 N4  A1AEY 14 
A1AEY C11 C11 C 0 1 N N N N N N 44.234 -63.273 -29.996 3.997  2.461  0.365  C11 A1AEY 15 
A1AEY C12 C12 C 0 1 N N N N N N 45.693 -63.008 -30.319 5.381  2.668  -0.287 C12 A1AEY 16 
A1AEY N5  N5  N 0 1 N N N N N N 46.366 -64.285 -30.052 5.345  1.764  -1.468 N5  A1AEY 17 
A1AEY C13 C13 C 0 1 N N N N N N 45.371 -65.204 -29.484 4.594  0.585  -0.965 C13 A1AEY 18 
A1AEY C14 C14 C 0 1 Y N N N N N 41.026 -63.723 -29.090 1.212  -1.140 0.432  C14 A1AEY 19 
A1AEY C15 C15 C 0 1 Y N N N N N 40.540 -63.326 -30.324 0.106  -0.341 0.689  C15 A1AEY 20 
A1AEY C16 C16 C 0 1 Y N N N N N 38.506 -60.819 -32.087 -2.609 0.693  1.878  C16 A1AEY 21 
A1AEY N6  N6  N 0 1 Y N N N N N 38.011 -60.919 -33.352 -3.798 1.355  1.762  N6  A1AEY 22 
A1AEY C17 C17 C 0 1 Y N N N N N 38.123 -62.228 -33.778 -4.358 1.111  0.526  C17 A1AEY 23 
A1AEY C18 C18 C 0 1 Y N N N N N 37.750 -62.810 -34.983 -5.534 1.531  -0.088 C18 A1AEY 24 
A1AEY H1  H1  H 0 1 N N N N N N 37.714 -64.633 -36.070 -6.739 1.437  -1.842 H1  A1AEY 25 
A1AEY H2  H2  H 0 1 N N N N N N 38.756 -65.966 -34.299 -5.206 -0.059 -3.049 H2  A1AEY 26 
A1AEY H3  H3  H 0 1 N N N N N N 39.407 -64.940 -32.162 -3.132 -0.815 -1.999 H3  A1AEY 27 
A1AEY H4  H4  H 0 1 N N N N N N 38.189 -61.205 -29.226 -2.332 -2.518 -0.217 H4  A1AEY 28 
A1AEY H5  H5  H 0 1 N N N N N N 39.056 -61.876 -27.025 -0.401 -3.927 -0.681 H5  A1AEY 29 
A1AEY H6  H6  H 0 1 N N N N N N 42.331 -65.793 -30.368 2.617  0.762  1.753  H6  A1AEY 30 
A1AEY H7  H7  H 0 1 N N N N N N 43.260 -66.240 -28.898 4.191  -0.033 1.510  H7  A1AEY 31 
A1AEY H9  H9  H 0 1 N N N N N N 43.986 -62.914 -28.986 3.308  3.241  0.041  H9  A1AEY 32 
A1AEY H10 H10 H 0 1 N N N N N N 43.576 -62.785 -30.730 4.087  2.467  1.452  H10 A1AEY 33 
A1AEY H11 H11 H 0 1 N N N N N N 46.096 -62.214 -29.674 5.507  3.704  -0.600 H11 A1AEY 34 
A1AEY H12 H12 H 0 1 N N N N N N 45.812 -62.719 -31.374 6.176  2.374  0.398  H12 A1AEY 35 
A1AEY H13 H13 H 0 1 N N N N N N 46.731 -64.662 -30.903 4.863  2.197  -2.241 H13 A1AEY 36 
A1AEY H15 H15 H 0 1 N N N N N N 45.343 -65.126 -28.387 5.251  -0.062 -0.385 H15 A1AEY 37 
A1AEY H16 H16 H 0 1 N N N N N N 45.585 -66.244 -29.772 4.157  0.033  -1.797 H16 A1AEY 38 
A1AEY H17 H17 H 0 1 N N N N N N 40.950 -63.737 -31.234 0.237  0.662  1.069  H17 A1AEY 39 
A1AEY H18 H18 H 0 1 N N N N N N 38.524 -59.913 -31.499 -1.968 0.715  2.747  H18 A1AEY 40 
A1AEY H19 H19 H 0 1 N N N N N N 37.628 -60.166 -33.886 -4.191 1.915  2.449  H19 A1AEY 41 
A1AEY H20 H20 H 0 1 N N N N N N 37.288 -62.228 -35.766 -6.214 2.187  0.435  H20 A1AEY 42 
# 
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 
A1AEY C1  C18 DOUB Y N 1  
A1AEY C1  C2  SING Y N 2  
A1AEY C18 C17 SING Y N 3  
A1AEY C2  C3  DOUB Y N 4  
A1AEY C17 N6  SING Y N 5  
A1AEY C17 C4  DOUB Y N 6  
A1AEY N6  C16 SING Y N 7  
A1AEY C3  C4  SING Y N 8  
A1AEY C4  C5  SING Y N 9  
A1AEY C16 C5  DOUB Y N 10 
A1AEY C5  C6  SING N N 11 
A1AEY C6  C15 DOUB Y N 12 
A1AEY C6  C7  SING Y N 13 
A1AEY C15 C14 SING Y N 14 
A1AEY C12 N5  SING N N 15 
A1AEY C12 C11 SING N N 16 
A1AEY N4  C11 SING N N 17 
A1AEY N4  C10 SING N N 18 
A1AEY N4  C13 SING N N 19 
A1AEY N5  C13 SING N N 20 
A1AEY C10 N3  SING N N 21 
A1AEY C7  C8  DOUB Y N 22 
A1AEY C14 N3  SING Y N 23 
A1AEY C14 C9  DOUB Y N 24 
A1AEY N3  N2  SING Y N 25 
A1AEY C8  C9  SING Y N 26 
A1AEY C9  N1  SING Y N 27 
A1AEY N2  N1  DOUB Y N 28 
A1AEY C1  H1  SING N N 29 
A1AEY C2  H2  SING N N 30 
A1AEY C3  H3  SING N N 31 
A1AEY C7  H4  SING N N 32 
A1AEY C8  H5  SING N N 33 
A1AEY C10 H6  SING N N 34 
A1AEY C10 H7  SING N N 35 
A1AEY C11 H9  SING N N 36 
A1AEY C11 H10 SING N N 37 
A1AEY C12 H11 SING N N 38 
A1AEY C12 H12 SING N N 39 
A1AEY N5  H13 SING N N 40 
A1AEY C13 H15 SING N N 41 
A1AEY C13 H16 SING N N 42 
A1AEY C15 H17 SING N N 43 
A1AEY C16 H18 SING N N 44 
A1AEY N6  H19 SING N N 45 
A1AEY C18 H20 SING N N 46 
# 
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 
A1AEY SMILES           ACDLabs              12.01 "c1cc(cc2c1nnn2CN1CCNC1)c1c[NH]c2ccccc21"                                                                                      
A1AEY InChI            InChI                1.06  "InChI=1S/C18H18N6/c1-2-4-16-14(3-1)15(10-20-16)13-5-6-17-18(9-13)24(22-21-17)12-23-8-7-19-11-23/h1-6,9-10,19-20H,7-8,11-12H2" 
A1AEY InChIKey         InChI                1.06  SZWPVQXBHWXQID-UHFFFAOYSA-N                                                                                                    
A1AEY SMILES_CANONICAL CACTVS               3.385 "C1CN(CN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc45"                                                                                    
A1AEY SMILES           CACTVS               3.385 "C1CN(CN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc45"                                                                                    
A1AEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CN5CCNC5"                                                                                
A1AEY SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CN5CCNC5"                                                                                
# 
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 
A1AEY "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-1-[(imidazolidin-1-yl)methyl]-6-(1H-indol-3-yl)-1H-benzotriazole" 
A1AEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(imidazolidin-1-ylmethyl)-6-(1~{H}-indol-3-yl)benzotriazole"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AEY "Create component" 2024-02-16 RCSB 
A1AEY "Initial release"  2024-08-21 RCSB 
# 
