data_A1AE7
# 
_chem_comp.id                                    A1AE7 
_chem_comp.name                                  "(6M)-6-(6-fluoro-1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-benzotriazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 F N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-21 
_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                        364.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AE7 
_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        8W2K 
_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 
A1AE7 C12 C1  C 0 1 N N N N N N 45.143 -63.941 -30.696 4.469  -2.167 1.148  C12 A1AE7 1  
A1AE7 C11 C2  C 0 1 N N N N N N 43.726 -65.642 -29.763 3.418  -0.065 0.564  C11 A1AE7 2  
A1AE7 C10 C3  C 0 1 N N N N N N 42.411 -65.931 -29.028 3.111  0.867  -0.610 C10 A1AE7 3  
A1AE7 C13 C4  C 0 1 N N N N N N 45.652 -62.527 -30.568 5.369  -3.286 0.619  C13 A1AE7 4  
A1AE7 C14 C5  C 0 1 N N N N N N 45.322 -62.604 -28.179 6.550  -1.685 -0.759 C14 A1AE7 5  
A1AE7 C9  C6  C 0 1 Y N N N N N 40.834 -62.887 -27.919 0.384  3.115  0.321  C9  A1AE7 6  
A1AE7 C7  C7  C 0 1 Y N N N N N 39.588 -61.545 -29.420 -1.894 2.440  0.014  C7  A1AE7 7  
A1AE7 C1  C8  C 0 1 Y N N N N N 38.067 -64.235 -35.142 -5.893 -1.559 0.777  C1  A1AE7 8  
A1AE7 C6  C9  C 0 1 Y N N N N N 39.864 -62.409 -30.487 -1.465 1.203  -0.486 C6  A1AE7 9  
A1AE7 C5  C10 C 0 1 Y N N N N N 39.252 -62.131 -31.794 -2.461 0.193  -0.914 C5  A1AE7 10 
A1AE7 N4  N1  N 0 1 N N N N N N 44.218 -64.275 -29.601 4.337  -1.123 0.123  N4  A1AE7 11 
A1AE7 C3  C11 C 0 1 Y N N N N N 39.145 -64.426 -33.034 -4.122 0.011  1.127  C3  A1AE7 12 
A1AE7 C2  C12 C 0 1 Y N N N N N 38.719 -65.013 -34.204 -5.248 -0.622 1.575  C2  A1AE7 13 
A1AE7 F1  F1  F 0 1 N N N N N N 37.632 -64.836 -36.281 -7.008 -2.172 1.233  F1  A1AE7 14 
A1AE7 C4  C13 C 0 1 Y N N N N N 38.933 -63.063 -32.843 -3.617 -0.285 -0.138 C4  A1AE7 15 
A1AE7 C8  C14 C 0 1 Y N N N N N 40.068 -61.752 -28.152 -0.991 3.375  0.419  C8  A1AE7 16 
A1AE7 N1  N2  N 0 1 Y N N N N N 41.448 -63.351 -26.784 1.478  3.835  0.637  N1  A1AE7 17 
A1AE7 N2  N3  N 0 1 Y N N N N N 42.040 -64.470 -27.093 2.545  3.170  0.364  N2  A1AE7 18 
A1AE7 N3  N4  N 0 1 Y N N N N N 41.840 -64.741 -28.410 2.194  1.921  -0.170 N3  A1AE7 19 
A1AE7 N5  N5  N 0 1 N N N N N N 46.252 -62.250 -29.254 6.683  -2.729 0.267  N5  A1AE7 20 
A1AE7 C15 C15 C 0 1 N N N N N N 44.912 -64.053 -28.322 5.650  -0.566 -0.230 C15 A1AE7 21 
A1AE7 C16 C16 C 0 1 Y N N N N N 41.075 -63.763 -28.969 0.819  1.880  -0.193 C16 A1AE7 22 
A1AE7 C17 C17 C 0 1 Y N N N N N 40.573 -63.534 -30.244 -0.108 0.928  -0.596 C17 A1AE7 23 
A1AE7 C18 C18 C 0 1 Y N N N N N 38.749 -60.912 -32.206 -2.485 -0.469 -2.096 C18 A1AE7 24 
A1AE7 N6  N6  N 0 1 Y N N N N N 38.189 -61.019 -33.441 -3.554 -1.319 -2.128 N6  A1AE7 25 
A1AE7 C19 C19 C 0 1 Y N N N N N 38.277 -62.326 -33.850 -4.264 -1.232 -0.950 C19 A1AE7 26 
A1AE7 C20 C20 C 0 1 Y N N N N N 37.850 -62.918 -35.024 -5.409 -1.866 -0.478 C20 A1AE7 27 
A1AE7 H1  H1  H 0 1 N N N N N N 44.616 -64.047 -31.656 3.485  -2.573 1.383  H1  A1AE7 28 
A1AE7 H2  H2  H 0 1 N N N N N N 45.997 -64.634 -30.668 4.911  -1.740 2.048  H2  A1AE7 29 
A1AE7 H3  H3  H 0 1 N N N N N N 43.569 -65.827 -30.836 3.880  0.505  1.370  H3  A1AE7 30 
A1AE7 H4  H4  H 0 1 N N N N N N 44.493 -66.332 -29.381 2.492  -0.515 0.923  H4  A1AE7 31 
A1AE7 H5  H5  H 0 1 N N N N N N 41.686 -66.335 -29.750 4.036  1.316  -0.969 H5  A1AE7 32 
A1AE7 H6  H6  H 0 1 N N N N N N 42.603 -66.678 -28.243 2.648  0.296  -1.415 H6  A1AE7 33 
A1AE7 H7  H7  H 0 1 N N N N N N 46.413 -62.357 -31.344 5.492  -4.048 1.389  H7  A1AE7 34 
A1AE7 H8  H8  H 0 1 N N N N N N 44.810 -61.836 -30.722 4.914  -3.732 -0.265 H8  A1AE7 35 
A1AE7 H9  H9  H 0 1 N N N N N N 45.813 -62.457 -27.206 7.534  -1.279 -0.994 H9  A1AE7 36 
A1AE7 H10 H10 H 0 1 N N N N N N 44.430 -61.963 -28.240 6.109  -2.113 -1.659 H10 A1AE7 37 
A1AE7 H11 H11 H 0 1 N N N N N N 38.970 -60.678 -29.604 -2.951 2.647  0.092  H11 A1AE7 38 
A1AE7 H13 H13 H 0 1 N N N N N N 39.637 -65.015 -32.274 -3.626 0.739  1.752  H13 A1AE7 39 
A1AE7 H14 H14 H 0 1 N N N N N N 38.891 -66.064 -34.386 -5.639 -0.391 2.555  H14 A1AE7 40 
A1AE7 H15 H15 H 0 1 N N N N N N 39.856 -61.052 -27.357 -1.334 4.318  0.817  H15 A1AE7 41 
A1AE7 H16 H16 H 0 1 N N N N N N 47.089 -62.788 -29.155 7.157  -2.375 1.084  H16 A1AE7 42 
A1AE7 H18 H18 H 0 1 N N N N N N 44.238 -64.321 -27.495 6.105  -0.120 0.654  H18 A1AE7 43 
A1AE7 H19 H19 H 0 1 N N N N N N 45.810 -64.687 -28.284 5.527  0.196  -1.000 H19 A1AE7 44 
A1AE7 H20 H20 H 0 1 N N N N N N 40.748 -64.249 -31.034 0.224  -0.025 -0.981 H20 A1AE7 45 
A1AE7 H21 H21 H 0 1 N N N N N N 38.794 -60.001 -31.628 -1.767 -0.344 -2.893 H21 A1AE7 46 
A1AE7 H22 H22 H 0 1 N N N N N N 37.781 -60.270 -33.964 -3.780 -1.900 -2.871 H22 A1AE7 47 
A1AE7 H23 H23 H 0 1 N N N N N N 37.367 -62.349 -35.805 -5.917 -2.596 -1.091 H23 A1AE7 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 
A1AE7 F1  C1  SING N N 1  
A1AE7 C1  C20 DOUB Y N 2  
A1AE7 C1  C2  SING Y N 3  
A1AE7 C20 C19 SING Y N 4  
A1AE7 C2  C3  DOUB Y N 5  
A1AE7 C19 N6  SING Y N 6  
A1AE7 C19 C4  DOUB Y N 7  
A1AE7 N6  C18 SING Y N 8  
A1AE7 C3  C4  SING Y N 9  
A1AE7 C4  C5  SING Y N 10 
A1AE7 C18 C5  DOUB Y N 11 
A1AE7 C5  C6  SING N N 12 
A1AE7 C12 C13 SING N N 13 
A1AE7 C12 N4  SING N N 14 
A1AE7 C13 N5  SING N N 15 
A1AE7 C6  C17 DOUB Y N 16 
A1AE7 C6  C7  SING Y N 17 
A1AE7 C17 C16 SING Y N 18 
A1AE7 C11 N4  SING N N 19 
A1AE7 C11 C10 SING N N 20 
A1AE7 N4  C15 SING N N 21 
A1AE7 C7  C8  DOUB Y N 22 
A1AE7 N5  C14 SING N N 23 
A1AE7 C10 N3  SING N N 24 
A1AE7 C16 N3  SING Y N 25 
A1AE7 C16 C9  DOUB Y N 26 
A1AE7 N3  N2  SING Y N 27 
A1AE7 C15 C14 SING N N 28 
A1AE7 C8  C9  SING Y N 29 
A1AE7 C9  N1  SING Y N 30 
A1AE7 N2  N1  DOUB Y N 31 
A1AE7 C12 H1  SING N N 32 
A1AE7 C12 H2  SING N N 33 
A1AE7 C11 H3  SING N N 34 
A1AE7 C11 H4  SING N N 35 
A1AE7 C10 H5  SING N N 36 
A1AE7 C10 H6  SING N N 37 
A1AE7 C13 H7  SING N N 38 
A1AE7 C13 H8  SING N N 39 
A1AE7 C14 H9  SING N N 40 
A1AE7 C14 H10 SING N N 41 
A1AE7 C7  H11 SING N N 42 
A1AE7 C3  H13 SING N N 43 
A1AE7 C2  H14 SING N N 44 
A1AE7 C8  H15 SING N N 45 
A1AE7 N5  H16 SING N N 46 
A1AE7 C15 H18 SING N N 47 
A1AE7 C15 H19 SING N N 48 
A1AE7 C17 H20 SING N N 49 
A1AE7 C18 H21 SING N N 50 
A1AE7 N6  H22 SING N N 51 
A1AE7 C20 H23 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 
A1AE7 SMILES           ACDLabs              12.01 "Fc1cc2[NH]cc(c3ccc4nnn(CCN5CCNCC5)c4c3)c2cc1"                                                                                        
A1AE7 InChI            InChI                1.06  "InChI=1S/C20H21FN6/c21-15-2-3-16-17(13-23-19(16)12-15)14-1-4-18-20(11-14)27(25-24-18)10-9-26-7-5-22-6-8-26/h1-4,11-13,22-23H,5-10H2" 
A1AE7 InChIKey         InChI                1.06  NWBMXBXPSXUWBK-UHFFFAOYSA-N                                                                                                           
A1AE7 SMILES_CANONICAL CACTVS               3.385 "Fc1ccc2c([nH]cc2c3ccc4nnn(CCN5CCNCC5)c4c3)c1"                                                                                        
A1AE7 SMILES           CACTVS               3.385 "Fc1ccc2c([nH]cc2c3ccc4nnn(CCN5CCNCC5)c4c3)c1"                                                                                        
A1AE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1c3c[nH]c4c3ccc(c4)F)n(nn2)CCN5CCNCC5"                                                                                      
A1AE7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1c3c[nH]c4c3ccc(c4)F)n(nn2)CCN5CCNCC5"                                                                                      
# 
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 
A1AE7 "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-6-(6-fluoro-1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-benzotriazole" 
A1AE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(6-fluoranyl-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 
A1AE7 "Create component" 2024-02-21 RCSB 
A1AE7 "Initial release"  2024-08-21 RCSB 
# 
