data_A1ADX
# 
_chem_comp.id                                    A1ADX 
_chem_comp.name                                  "(6M)-6-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-29 
_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                        331.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ADX 
_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        8VTQ 
_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 
A1ADX C1  C1  C 0 1 Y N N N N N 38.023 -64.207 -35.340 -5.859 1.500  -1.342 C1  A1ADX 1  
A1ADX C2  C2  C 0 1 Y N N N N N 38.682 -64.976 -34.391 -5.004 0.712  -2.099 C2  A1ADX 2  
A1ADX C3  C3  C 0 1 Y N N N N N 39.068 -64.448 -33.178 -3.901 0.141  -1.529 C3  A1ADX 3  
A1ADX C4  C4  C 0 1 Y N N N N N 38.842 -63.094 -32.934 -3.631 0.353  -0.178 C4  A1ADX 4  
A1ADX C5  C5  C 0 1 Y N N N N N 39.122 -62.206 -31.834 -2.566 -0.094 0.734  C5  A1ADX 5  
A1ADX C6  C6  C 0 1 Y N N N N N 39.732 -62.580 -30.555 -1.414 -0.961 0.392  C6  A1ADX 6  
A1ADX C7  C7  C 0 1 Y N N N N N 39.171 -62.099 -29.359 -1.624 -2.164 -0.294 C7  A1ADX 7  
A1ADX C8  C8  C 0 1 Y N N N N N 39.660 -62.434 -28.120 -0.577 -2.971 -0.616 C8  A1ADX 8  
A1ADX C9  C9  C 0 1 Y N N N N N 40.751 -63.290 -28.080 0.730  -2.604 -0.261 C9  A1ADX 9  
A1ADX N1  N1  N 0 1 Y N N N N N 41.453 -63.803 -27.026 1.929  -3.191 -0.442 N1  A1ADX 10 
A1ADX N2  N2  N 0 1 Y N N N N N 42.389 -64.567 -27.514 2.864  -2.467 0.065  N2  A1ADX 11 
A1ADX N3  N3  N 0 1 Y N N N N N 42.328 -64.575 -28.867 2.304  -1.313 0.633  N3  A1ADX 12 
A1ADX C10 C10 C 0 1 N N N N N N 43.318 -65.304 -29.655 3.023  -0.232 1.310  C10 A1ADX 13 
A1ADX C11 C11 C 0 1 N N N N N N 44.668 -64.564 -29.626 3.421  0.835  0.288  C11 A1ADX 14 
A1ADX C12 C12 C 0 1 N N N N N N 45.853 -65.502 -29.808 4.065  2.021  1.011  C12 A1ADX 15 
A1ADX C13 C13 C 0 1 N N N N N N 47.174 -64.797 -29.562 4.516  3.057  -0.021 C13 A1ADX 16 
A1ADX N4  N4  N 0 1 N N N N N N 47.099 -63.381 -29.954 5.478  2.443  -0.945 N4  A1ADX 17 
A1ADX C14 C14 C 0 1 N N N N N N 46.172 -63.158 -31.074 4.869  1.331  -1.685 C14 A1ADX 18 
A1ADX C15 C15 C 0 1 N N N N N N 44.754 -63.415 -30.633 4.427  0.243  -0.703 C15 A1ADX 19 
A1ADX C16 C16 C 0 1 Y N N N N N 41.300 -63.770 -29.263 0.946  -1.397 0.427  C16 A1ADX 20 
A1ADX C17 C17 C 0 1 Y N N N N N 40.785 -63.413 -30.503 -0.127 -0.576 0.747  C17 A1ADX 21 
A1ADX C18 C18 C 0 1 Y N N N N N 38.629 -60.971 -32.199 -2.843 0.442  1.948  C18 A1ADX 22 
A1ADX N5  N5  N 0 1 Y N N N N N 38.089 -61.041 -33.447 -3.987 1.184  1.875  N5  A1ADX 23 
A1ADX C19 C19 C 0 1 Y N N N N N 38.194 -62.330 -33.925 -4.493 1.151  0.594  C19 A1ADX 24 
A1ADX C20 C20 C 0 1 Y N N N N N 37.784 -62.871 -35.136 -5.611 1.722  -0.006 C20 A1ADX 25 
A1ADX H1  H1  H 0 1 N N N N N N 37.691 -64.669 -36.258 -6.725 1.949  -1.807 H1  A1ADX 26 
A1ADX H2  H2  H 0 1 N N N N N N 38.897 -66.012 -34.608 -5.212 0.547  -3.146 H2  A1ADX 27 
A1ADX H3  H3  H 0 1 N N N N N N 39.537 -65.071 -32.431 -3.240 -0.473 -2.124 H3  A1ADX 28 
A1ADX H4  H4  H 0 1 N N N N N N 38.319 -61.438 -29.417 -2.627 -2.454 -0.570 H4  A1ADX 29 
A1ADX H5  H5  H 0 1 N N N N N N 39.214 -62.047 -27.215 -0.752 -3.897 -1.144 H5  A1ADX 30 
A1ADX H7  H6  H 0 1 N N N N N N 42.969 -65.383 -30.695 2.379  0.214  2.069  H7  A1ADX 31 
A1ADX H6  H7  H 0 1 N N N N N N 43.447 -66.312 -29.234 3.919  -0.633 1.785  H6  A1ADX 32 
A1ADX H8  H8  H 0 1 N N N N N N 44.763 -64.118 -28.625 2.536  1.173  -0.249 H8  A1ADX 33 
A1ADX H9  H9  H 0 1 N N N N N N 45.758 -66.337 -29.099 3.339  2.473  1.687  H9  A1ADX 34 
A1ADX H10 H10 H 0 1 N N N N N N 45.844 -65.892 -30.837 4.928  1.676  1.581  H10 A1ADX 35 
A1ADX H12 H11 H 0 1 N N N N N N 47.960 -65.292 -30.151 3.651  3.412  -0.581 H12 A1ADX 36 
A1ADX H11 H12 H 0 1 N N N N N N 47.422 -64.861 -28.492 4.988  3.897  0.489  H11 A1ADX 37 
A1ADX H22 H13 H 0 1 N N N N N N 48.011 -63.074 -30.226 6.307  2.140  -0.455 H22 A1ADX 38 
A1ADX H15 H15 H 0 1 N N N N N N 46.426 -63.841 -31.898 4.002  1.696  -2.236 H15 A1ADX 39 
A1ADX H14 H16 H 0 1 N N N N N N 46.263 -62.118 -31.419 5.595  0.917  -2.384 H14 A1ADX 40 
A1ADX H16 H17 H 0 1 N N N N N N 44.356 -62.502 -30.166 5.295  -0.131 -0.160 H16 A1ADX 41 
A1ADX H17 H18 H 0 1 N N N N N N 44.148 -63.669 -31.515 3.960  -0.575 -1.253 H17 A1ADX 42 
A1ADX H18 H19 H 0 1 N N N N N N 41.224 -63.799 -31.411 0.036  0.354  1.271  H18 A1ADX 43 
A1ADX H19 H20 H 0 1 N N N N N N 38.666 -60.082 -31.587 -2.248 0.303  2.839  H19 A1ADX 44 
A1ADX H20 H21 H 0 1 N N N N N N 37.679 -60.275 -33.941 -4.385 1.665  2.617  H20 A1ADX 45 
A1ADX H21 H22 H 0 1 N N N N N N 37.297 -62.266 -35.886 -6.282 2.338  0.575  H21 A1ADX 46 
# 
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 
A1ADX C1  C20 DOUB Y N 1  
A1ADX C1  C2  SING Y N 2  
A1ADX C20 C19 SING Y N 3  
A1ADX C2  C3  DOUB Y N 4  
A1ADX C19 N5  SING Y N 5  
A1ADX C19 C4  DOUB Y N 6  
A1ADX N5  C18 SING Y N 7  
A1ADX C3  C4  SING Y N 8  
A1ADX C4  C5  SING Y N 9  
A1ADX C18 C5  DOUB Y N 10 
A1ADX C5  C6  SING N N 11 
A1ADX C14 C15 SING N N 12 
A1ADX C14 N4  SING N N 13 
A1ADX C15 C11 SING N N 14 
A1ADX C6  C17 DOUB Y N 15 
A1ADX C6  C7  SING Y N 16 
A1ADX C17 C16 SING Y N 17 
A1ADX N4  C13 SING N N 18 
A1ADX C12 C11 SING N N 19 
A1ADX C12 C13 SING N N 20 
A1ADX C10 C11 SING N N 21 
A1ADX C10 N3  SING N N 22 
A1ADX C7  C8  DOUB Y N 23 
A1ADX C16 N3  SING Y N 24 
A1ADX C16 C9  DOUB Y N 25 
A1ADX N3  N2  SING Y N 26 
A1ADX C8  C9  SING Y N 27 
A1ADX C9  N1  SING Y N 28 
A1ADX N2  N1  DOUB Y N 29 
A1ADX C1  H1  SING N N 30 
A1ADX C2  H2  SING N N 31 
A1ADX C3  H3  SING N N 32 
A1ADX C7  H4  SING N N 33 
A1ADX C8  H5  SING N N 34 
A1ADX C10 H7  SING N N 35 
A1ADX C10 H6  SING N N 36 
A1ADX C11 H8  SING N N 37 
A1ADX C12 H9  SING N N 38 
A1ADX C12 H10 SING N N 39 
A1ADX C13 H12 SING N N 40 
A1ADX C13 H11 SING N N 41 
A1ADX N4  H22 SING N N 42 
A1ADX C14 H15 SING N N 43 
A1ADX C14 H14 SING N N 44 
A1ADX C15 H16 SING N N 45 
A1ADX C15 H17 SING N N 46 
A1ADX C17 H18 SING N N 47 
A1ADX C18 H19 SING N N 48 
A1ADX N5  H20 SING N N 49 
A1ADX C20 H21 SING N N 50 
# 
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 
A1ADX SMILES           ACDLabs              12.01 "c1cc(cc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21"                                                                                          
A1ADX InChI            InChI                1.06  "InChI=1S/C20H21N5/c1-2-4-18-16(3-1)17(12-22-18)15-5-6-19-20(11-15)25(24-23-19)13-14-7-9-21-10-8-14/h1-6,11-12,14,21-22H,7-10,13H2" 
A1ADX InChIKey         InChI                1.06  PNWXIFPGKLWYOV-UHFFFAOYSA-N                                                                                                         
A1ADX SMILES_CANONICAL CACTVS               3.385 "C1CC(CCN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc45"                                                                                        
A1ADX SMILES           CACTVS               3.385 "C1CC(CCN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc45"                                                                                        
A1ADX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CC5CCNCC5"                                                                                    
A1ADX SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CC5CCNCC5"                                                                                    
# 
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 
A1ADX "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-6-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole" 
A1ADX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(1~{H}-indol-3-yl)-1-(piperidin-4-ylmethyl)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 
A1ADX "Create component" 2024-01-29 RCSB 
A1ADX "Initial release"  2024-08-21 RCSB 
# 
