data_A1AH8
# 
_chem_comp.id                                    A1AH8 
_chem_comp.name                                  "(5P)-1-[(imidazolidin-1-yl)methyl]-5-(1H-indol-3-yl)-1H-1,2,3-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                     2024-03-14 
_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                     A1AH8 
_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        9B1Q 
_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 
A1AH8 C1  C1  C 0 1 Y N N N N N -37.428 13.165 -8.860  -6.360 1.472  0.377  C1  A1AH8 1  
A1AH8 C2  C2  C 0 1 Y N N N N N -38.199 12.519 -9.819  -5.216 1.989  0.969  C2  A1AH8 2  
A1AH8 C3  C3  C 0 1 Y N N N N N -38.640 13.185 -10.943 -4.000 1.401  0.758  C3  A1AH8 3  
A1AH8 C4  C4  C 0 1 Y N N N N N -38.312 14.537 -11.107 -3.908 0.274  -0.058 C4  A1AH8 4  
A1AH8 C5  C5  C 0 1 Y N N N N N -38.595 15.538 -12.109 -2.795 -0.587 -0.489 C5  A1AH8 5  
A1AH8 C6  C6  C 0 1 Y N N N N N -39.429 15.336 -13.307 -1.367 -0.439 -0.117 C6  A1AH8 6  
A1AH8 C7  C7  C 0 1 Y N N N N N -40.585 16.139 -13.513 -0.736 0.803  -0.252 C7  A1AH8 7  
A1AH8 C8  C8  C 0 1 Y N N N N N -41.400 15.971 -14.610 0.578  0.956  0.085  C8  A1AH8 8  
A1AH8 C9  C9  C 0 1 Y N N N N N -41.074 14.951 -15.502 1.303  -0.128 0.569  C9  A1AH8 9  
A1AH8 C10 C10 C 0 1 Y N N N N N -39.965 14.130 -15.303 0.682  -1.384 0.710  C10 A1AH8 10 
A1AH8 C11 C11 C 0 1 Y N N N N N -39.139 14.327 -14.187 -0.663 -1.532 0.368  C11 A1AH8 11 
A1AH8 N1  N1  N 0 1 Y N N N N N -39.902 13.217 -16.327 1.639  -2.210 1.194  N1  A1AH8 12 
A1AH8 N2  N2  N 0 1 Y N N N N N -40.905 13.435 -17.129 2.733  -1.548 1.339  N2  A1AH8 13 
A1AH8 N3  N3  N 0 1 Y N N N N N -41.632 14.477 -16.658 2.598  -0.317 0.982  N3  A1AH8 14 
A1AH8 C12 C12 C 0 1 N N N N N N -42.844 14.914 -17.381 3.645  0.706  1.020  C12 A1AH8 15 
A1AH8 N4  N4  N 0 1 N N N N N N -43.896 15.537 -16.573 4.369  0.714  -0.258 N4  A1AH8 16 
A1AH8 C13 C13 C 0 1 N N N N N N -45.012 16.172 -17.307 5.350  1.832  -0.308 C13 A1AH8 17 
A1AH8 C14 C14 C 0 1 N N N N N N -46.145 16.272 -16.298 6.367  1.326  -1.361 C14 A1AH8 18 
A1AH8 N5  N5  N 0 1 N N N N N N -45.682 15.466 -15.162 6.436  -0.132 -1.104 N5  A1AH8 19 
A1AH8 C15 C15 C 0 1 N N N N N N -44.575 14.625 -15.651 5.189  -0.507 -0.410 C15 A1AH8 20 
A1AH8 C16 C16 C 0 1 Y N N N N N -37.997 16.696 -11.666 -3.328 -1.540 -1.291 C16 A1AH8 21 
A1AH8 N6  N6  N 0 1 Y N N N N N -37.329 16.473 -10.504 -4.676 -1.352 -1.399 N6  A1AH8 22 
A1AH8 C17 C17 C 0 1 Y N N N N N -37.517 15.162 -10.123 -5.062 -0.255 -0.660 C17 A1AH8 23 
A1AH8 C18 C18 C 0 1 Y N N N N N -37.055 14.480 -9.001  -6.291 0.356  -0.428 C18 A1AH8 24 
A1AH8 H1  H1  H 0 1 N N N N N N -37.114 12.620 -7.982  -7.314 1.946  0.552  H1  A1AH8 25 
A1AH8 H2  H2  H 0 1 N N N N N N -38.457 11.479 -9.682  -5.287 2.862  1.600  H2  A1AH8 26 
A1AH8 H3  H3  H 0 1 N N N N N N -39.230 12.671 -11.687 -3.114 1.809  1.221  H3  A1AH8 27 
A1AH8 H4  H4  H 0 1 N N N N N N -40.830 16.902 -12.789 -1.293 1.649  -0.628 H4  A1AH8 28 
A1AH8 H5  H5  H 0 1 N N N N N N -42.259 16.605 -14.773 1.054  1.919  -0.023 H5  A1AH8 29 
A1AH8 H6  H6  H 0 1 N N N N N N -38.283 13.690 -14.023 -1.149 -2.490 0.473  H6  A1AH8 30 
A1AH8 H7  H7  H 0 1 N N N N N N -42.534 15.642 -18.145 3.192  1.684  1.188  H7  A1AH8 31 
A1AH8 H8  H8  H 0 1 N N N N N N -43.278 14.030 -17.871 4.341  0.485  1.830  H8  A1AH8 32 
A1AH8 H10 H10 H 0 1 N N N N N N -44.721 17.172 -17.661 4.872  2.753  -0.642 H10 A1AH8 33 
A1AH8 H11 H11 H 0 1 N N N N N N -45.312 15.552 -18.164 5.830  1.972  0.660  H11 A1AH8 34 
A1AH8 H12 H12 H 0 1 N N N N N N -46.308 17.317 -15.995 6.004  1.521  -2.370 H12 A1AH8 35 
A1AH8 H13 H13 H 0 1 N N N N N N -47.077 15.862 -16.715 7.341  1.790  -1.207 H13 A1AH8 36 
A1AH8 H14 H14 H 0 1 N N N N N N -45.361 16.062 -14.426 6.540  -0.646 -1.965 H14 A1AH8 37 
A1AH8 H16 H16 H 0 1 N N N N N N -44.950 13.732 -16.173 5.423  -0.919 0.571  H16 A1AH8 38 
A1AH8 H17 H17 H 0 1 N N N N N N -43.911 14.318 -14.829 4.647  -1.245 -1.001 H17 A1AH8 39 
A1AH8 H18 H18 H 0 1 N N N N N N -38.051 17.649 -12.172 -2.770 -2.330 -1.772 H18 A1AH8 40 
A1AH8 H19 H19 H 0 1 N N N N N N -36.788 17.151 -10.006 -5.275 -1.909 -1.920 H19 A1AH8 41 
A1AH8 H20 H20 H 0 1 N N N N N N -36.427 14.966 -8.269  -7.187 -0.040 -0.884 H20 A1AH8 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 
A1AH8 C12 N3  SING N N 1  
A1AH8 C12 N4  SING N N 2  
A1AH8 C13 N4  SING N N 3  
A1AH8 C13 C14 SING N N 4  
A1AH8 N2  N3  SING Y N 5  
A1AH8 N2  N1  DOUB Y N 6  
A1AH8 N3  C9  SING Y N 7  
A1AH8 N4  C15 SING N N 8  
A1AH8 N1  C10 SING Y N 9  
A1AH8 C14 N5  SING N N 10 
A1AH8 C15 N5  SING N N 11 
A1AH8 C9  C10 DOUB Y N 12 
A1AH8 C9  C8  SING Y N 13 
A1AH8 C10 C11 SING Y N 14 
A1AH8 C8  C7  DOUB Y N 15 
A1AH8 C11 C6  DOUB Y N 16 
A1AH8 C7  C6  SING Y N 17 
A1AH8 C6  C5  SING N N 18 
A1AH8 C5  C16 DOUB Y N 19 
A1AH8 C5  C4  SING Y N 20 
A1AH8 C16 N6  SING Y N 21 
A1AH8 C4  C3  SING Y N 22 
A1AH8 C4  C17 DOUB Y N 23 
A1AH8 C3  C2  DOUB Y N 24 
A1AH8 N6  C17 SING Y N 25 
A1AH8 C17 C18 SING Y N 26 
A1AH8 C2  C1  SING Y N 27 
A1AH8 C18 C1  DOUB Y N 28 
A1AH8 C1  H1  SING N N 29 
A1AH8 C2  H2  SING N N 30 
A1AH8 C3  H3  SING N N 31 
A1AH8 C7  H4  SING N N 32 
A1AH8 C8  H5  SING N N 33 
A1AH8 C11 H6  SING N N 34 
A1AH8 C12 H7  SING N N 35 
A1AH8 C12 H8  SING N N 36 
A1AH8 C13 H10 SING N N 37 
A1AH8 C13 H11 SING N N 38 
A1AH8 C14 H12 SING N N 39 
A1AH8 C14 H13 SING N N 40 
A1AH8 N5  H14 SING N N 41 
A1AH8 C15 H16 SING N N 42 
A1AH8 C15 H17 SING N N 43 
A1AH8 C16 H18 SING N N 44 
A1AH8 N6  H19 SING N N 45 
A1AH8 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 
A1AH8 SMILES           ACDLabs              12.01 "c1c(ccc2c1nnn2CN1CCNC1)c1c[NH]c2ccccc21"                                                                                      
A1AH8 InChI            InChI                1.06  "InChI=1S/C18H18N6/c1-2-4-16-14(3-1)15(10-20-16)13-5-6-18-17(9-13)21-22-24(18)12-23-8-7-19-11-23/h1-6,9-10,19-20H,7-8,11-12H2" 
A1AH8 InChIKey         InChI                1.06  YHFZKNPKEVXLSM-UHFFFAOYSA-N                                                                                                    
A1AH8 SMILES_CANONICAL CACTVS               3.385 "C1CN(CN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45"                                                                                    
A1AH8 SMILES           CACTVS               3.385 "C1CN(CN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45"                                                                                    
A1AH8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CN5CCNC5"                                                                                  
A1AH8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CN5CCNC5"                                                                                  
# 
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 
A1AH8 "SYSTEMATIC NAME" ACDLabs              12.01 "(5P)-1-[(imidazolidin-1-yl)methyl]-5-(1H-indol-3-yl)-1H-1,2,3-benzotriazole" 
A1AH8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(imidazolidin-1-ylmethyl)-5-(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 
A1AH8 "Create component" 2024-03-14 RCSB 
A1AH8 "Initial release"  2024-08-21 RCSB 
# 
