data_A1AH9
# 
_chem_comp.id                                    A1AH9 
_chem_comp.name                                  "(5P)-5-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 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                        346.429 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AH9 
_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        9B17 
_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 
A1AH9 C1  C1  C 0 1 Y N N N N N -37.812 13.096 -9.000  -6.606 2.154  0.660  C1  A1AH9 1  
A1AH9 C2  C2  C 0 1 Y N N N N N -38.529 12.407 -9.975  -5.398 2.315  1.323  C2  A1AH9 2  
A1AH9 C3  C3  C 0 1 Y N N N N N -39.008 13.053 -11.096 -4.319 1.541  0.997  C3  A1AH9 3  
A1AH9 C4  C4  C 0 1 Y N N N N N -38.773 14.422 -11.242 -4.434 0.582  -0.009 C4  A1AH9 4  
A1AH9 C5  C5  C 0 1 Y N N N N N -39.107 15.405 -12.243 -3.506 -0.395 -0.600 C5  A1AH9 5  
A1AH9 C6  C6  C 0 1 Y N N N N N -39.858 15.138 -13.483 -2.088 -0.608 -0.224 C6  A1AH9 6  
A1AH9 C7  C7  C 0 1 Y N N N N N -41.155 15.671 -13.665 -1.216 0.485  -0.139 C7  A1AH9 7  
A1AH9 C8  C8  C 0 1 Y N N N N N -41.876 15.446 -14.818 0.091  0.306  0.206  C8  A1AH9 8  
A1AH9 C9  C9  C 0 1 Y N N N N N -41.299 14.656 -15.812 0.571  -0.970 0.479  C9  A1AH9 9  
A1AH9 C10 C10 C 0 1 Y N N N N N -40.027 14.114 -15.650 -0.293 -2.080 0.398  C10 A1AH9 10 
A1AH9 C11 C11 C 0 1 Y N N N N N -39.305 14.365 -14.468 -1.630 -1.889 0.049  C11 A1AH9 11 
A1AH9 N1  N1  N 0 1 Y N N N N N -39.718 13.377 -16.772 0.466  -3.155 0.715  N1  A1AH9 12 
A1AH9 N2  N2  N 0 1 Y N N N N N -40.716 13.454 -17.597 1.666  -2.765 0.966  N2  A1AH9 13 
A1AH9 N3  N3  N 0 1 Y N N N N N -41.692 14.217 -17.050 1.791  -1.489 0.837  N3  A1AH9 14 
A1AH9 C12 C12 C 0 1 N N N N N N -42.939 14.374 -17.796 3.021  -0.722 1.048  C12 A1AH9 15 
A1AH9 C13 C13 C 0 1 N N N N N N -43.743 15.628 -17.473 3.796  -0.629 -0.268 C13 A1AH9 16 
A1AH9 N4  N4  N 0 1 N N N N N N -45.135 15.344 -17.118 5.029  0.141  -0.057 N4  A1AH9 17 
A1AH9 C14 C14 C 0 1 N N N N N N -45.274 14.715 -15.789 5.912  0.053  -1.229 C14 A1AH9 18 
A1AH9 C15 C15 C 0 1 N N N N N N -46.505 15.194 -15.048 7.216  0.799  -0.938 C15 A1AH9 19 
A1AH9 N5  N5  N 0 1 N N N N N N -47.661 15.336 -15.947 6.914  2.200  -0.614 N5  A1AH9 20 
A1AH9 C16 C16 C 0 1 N N N N N N -47.404 16.320 -17.005 6.031  2.288  0.557  C16 A1AH9 21 
A1AH9 C17 C17 C 0 1 N N N N N N -45.928 16.587 -17.189 4.727  1.542  0.267  C17 A1AH9 22 
A1AH9 C18 C18 C 0 1 Y N N N N N -38.589 16.604 -11.788 -4.198 -1.062 -1.555 C18 A1AH9 23 
A1AH9 N6  N6  N 0 1 Y N N N N N -37.948 16.422 -10.600 -5.478 -0.588 -1.613 N6  A1AH9 24 
A1AH9 C19 C19 C 0 1 Y N N N N N -38.050 15.096 -10.234 -5.655 0.414  -0.684 C19 A1AH9 25 
A1AH9 C20 C20 C 0 1 Y N N N N N -37.564 14.442 -9.110  -6.742 1.209  -0.333 C20 A1AH9 26 
A1AH9 H1  H1  H 0 1 N N N N N N -37.443 12.560 -8.138  -7.450 2.773  0.928  H1  A1AH9 27 
A1AH9 H2  H2  H 0 1 N N N N N N -38.713 11.350 -9.852  -5.308 3.057  2.102  H2  A1AH9 28 
A1AH9 H3  H3  H 0 1 N N N N N N -39.557 12.508 -11.850 -3.382 1.671  1.516  H3  A1AH9 29 
A1AH9 H4  H4  H 0 1 N N N N N N -41.592 16.270 -12.880 -1.583 1.479  -0.350 H4  A1AH9 30 
A1AH9 H5  H5  H 0 1 N N N N N N -42.861 15.870 -14.948 0.755  1.156  0.268  H5  A1AH9 31 
A1AH9 H6  H6  H 0 1 N N N N N N -38.317 13.949 -14.339 -2.302 -2.732 -0.015 H6  A1AH9 32 
A1AH9 H7  H7  H 0 1 N N N N N N -43.573 13.501 -17.584 2.769  0.281  1.393  H7  A1AH9 33 
A1AH9 H8  H8  H 0 1 N N N N N N -42.692 14.396 -18.868 3.636  -1.220 1.797  H8  A1AH9 34 
A1AH9 H9  H9  H 0 1 N N N N N N -43.264 16.142 -16.627 4.048  -1.632 -0.613 H9  A1AH9 35 
A1AH9 H10 H10 H 0 1 N N N N N N -43.734 16.286 -18.354 3.181  -0.130 -1.017 H10 A1AH9 36 
A1AH9 H12 H12 H 0 1 N N N N N N -45.343 13.625 -15.920 6.131  -0.994 -1.441 H12 A1AH9 37 
A1AH9 H13 H13 H 0 1 N N N N N N -44.384 14.957 -15.189 5.419  0.503  -2.090 H13 A1AH9 38 
A1AH9 H14 H14 H 0 1 N N N N N N -46.288 16.170 -14.590 7.723  0.332  -0.094 H14 A1AH9 39 
A1AH9 H15 H15 H 0 1 N N N N N N -46.753 14.467 -14.261 7.861  0.760  -1.817 H15 A1AH9 40 
A1AH9 H16 H16 H 0 1 N N N N N N -48.453 15.633 -15.413 6.511  2.676  -1.408 H16 A1AH9 41 
A1AH9 H18 H18 H 0 1 N N N N N N -47.905 17.263 -16.741 6.524  1.838  1.419  H18 A1AH9 42 
A1AH9 H19 H19 H 0 1 N N N N N N -47.816 15.939 -17.951 5.812  3.335  0.770  H19 A1AH9 43 
A1AH9 H20 H20 H 0 1 N N N N N N -45.588 17.272 -16.398 4.220  2.009  -0.577 H20 A1AH9 44 
A1AH9 H21 H21 H 0 1 N N N N N N -45.770 17.055 -18.172 4.083  1.581  1.145  H21 A1AH9 45 
A1AH9 H22 H22 H 0 1 N N N N N N -38.680 17.550 -12.301 -3.799 -1.849 -2.176 H22 A1AH9 46 
A1AH9 H23 H23 H 0 1 N N N N N N -37.479 17.134 -10.078 -6.163 -0.911 -2.219 H23 A1AH9 47 
A1AH9 H24 H24 H 0 1 N N N N N N -37.011 14.973 -8.349  -7.687 1.091  -0.843 H24 A1AH9 48 
# 
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 
A1AH9 C12 C13 SING N N 1  
A1AH9 C12 N3  SING N N 2  
A1AH9 N2  N3  SING Y N 3  
A1AH9 N2  N1  DOUB Y N 4  
A1AH9 C13 N4  SING N N 5  
A1AH9 C17 N4  SING N N 6  
A1AH9 C17 C16 SING N N 7  
A1AH9 N4  C14 SING N N 8  
A1AH9 N3  C9  SING Y N 9  
A1AH9 C16 N5  SING N N 10 
A1AH9 N1  C10 SING Y N 11 
A1AH9 N5  C15 SING N N 12 
A1AH9 C9  C10 DOUB Y N 13 
A1AH9 C9  C8  SING Y N 14 
A1AH9 C14 C15 SING N N 15 
A1AH9 C10 C11 SING Y N 16 
A1AH9 C8  C7  DOUB Y N 17 
A1AH9 C11 C6  DOUB Y N 18 
A1AH9 C7  C6  SING Y N 19 
A1AH9 C6  C5  SING N N 20 
A1AH9 C5  C18 DOUB Y N 21 
A1AH9 C5  C4  SING Y N 22 
A1AH9 C18 N6  SING Y N 23 
A1AH9 C4  C3  SING Y N 24 
A1AH9 C4  C19 DOUB Y N 25 
A1AH9 C3  C2  DOUB Y N 26 
A1AH9 N6  C19 SING Y N 27 
A1AH9 C19 C20 SING Y N 28 
A1AH9 C2  C1  SING Y N 29 
A1AH9 C20 C1  DOUB Y N 30 
A1AH9 C1  H1  SING N N 31 
A1AH9 C2  H2  SING N N 32 
A1AH9 C3  H3  SING N N 33 
A1AH9 C7  H4  SING N N 34 
A1AH9 C8  H5  SING N N 35 
A1AH9 C11 H6  SING N N 36 
A1AH9 C12 H7  SING N N 37 
A1AH9 C12 H8  SING N N 38 
A1AH9 C13 H9  SING N N 39 
A1AH9 C13 H10 SING N N 40 
A1AH9 C14 H12 SING N N 41 
A1AH9 C14 H13 SING N N 42 
A1AH9 C15 H14 SING N N 43 
A1AH9 C15 H15 SING N N 44 
A1AH9 N5  H16 SING N N 45 
A1AH9 C16 H18 SING N N 46 
A1AH9 C16 H19 SING N N 47 
A1AH9 C17 H20 SING N N 48 
A1AH9 C17 H21 SING N N 49 
A1AH9 C18 H22 SING N N 50 
A1AH9 N6  H23 SING N N 51 
A1AH9 C20 H24 SING N N 52 
# 
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 
A1AH9 SMILES           ACDLabs              12.01 "c1c(ccc2c1nnn2CCN1CCNCC1)c1c[NH]c2ccccc21"                                                                                      
A1AH9 InChI            InChI                1.06  "InChI=1S/C20H22N6/c1-2-4-18-16(3-1)17(14-22-18)15-5-6-20-19(13-15)23-24-26(20)12-11-25-9-7-21-8-10-25/h1-6,13-14,21-22H,7-12H2" 
A1AH9 InChIKey         InChI                1.06  SYUKRGUWSXQFQM-UHFFFAOYSA-N                                                                                                      
A1AH9 SMILES_CANONICAL CACTVS               3.385 "C1CN(CCN1)CCn2nnc3cc(ccc23)c4c[nH]c5ccccc45"                                                                                    
A1AH9 SMILES           CACTVS               3.385 "C1CN(CCN1)CCn2nnc3cc(ccc23)c4c[nH]c5ccccc45"                                                                                    
A1AH9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CCN5CCNCC5"                                                                                  
A1AH9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CCN5CCNCC5"                                                                                  
# 
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 
A1AH9 "SYSTEMATIC NAME" ACDLabs              12.01 "(5P)-5-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole" 
A1AH9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(1~{H}-indol-3-yl)-1-(2-piperazin-1-ylethyl)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 
A1AH9 "Create component" 2024-03-14 RCSB 
A1AH9 "Initial release"  2024-08-21 RCSB 
# 
