data_A1AD1
# 
_chem_comp.id                                    A1AD1 
_chem_comp.name                                  "(5P)-5-(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                     2024-01-30 
_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                     A1AD1 
_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        8VUG 
_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 
A1AD1 C1  C1  C 0 1 Y N N N N N -37.946 13.081 -9.005  -6.614 1.494  0.328  C1  A1AD1 1  
A1AD1 C2  C2  C 0 1 Y N N N N N -38.726 12.449 -9.965  -5.492 1.949  1.007  C2  A1AD1 2  
A1AD1 C3  C3  C 0 1 Y N N N N N -39.192 13.124 -11.079 -4.274 1.363  0.803  C3  A1AD1 3  
A1AD1 C4  C4  C 0 1 Y N N N N N -38.876 14.469 -11.230 -4.157 0.300  -0.092 C4  A1AD1 4  
A1AD1 C5  C5  C 0 1 Y N N N N N -39.169 15.476 -12.214 -3.035 -0.539 -0.541 C5  A1AD1 5  
A1AD1 C6  C6  C 0 1 Y N N N N N -39.949 15.329 -13.440 -1.623 -0.440 -0.098 C6  A1AD1 6  
A1AD1 C7  C7  C 0 1 Y N N N N N -41.134 16.101 -13.644 -0.974 0.802  -0.110 C7  A1AD1 7  
A1AD1 C8  C8  C 0 1 Y N N N N N -41.871 15.986 -14.801 0.324  0.910  0.295  C8  A1AD1 8  
A1AD1 C9  C9  C 0 1 Y N N N N N -41.397 15.095 -15.758 1.017  -0.217 0.724  C9  A1AD1 9  
A1AD1 C10 C10 C 0 1 Y N N N N N -40.246 14.336 -15.577 0.378  -1.472 0.741  C10 A1AD1 10 
A1AD1 C11 C11 C 0 1 Y N N N N N -39.514 14.449 -14.392 -0.952 -1.575 0.331  C11 A1AD1 11 
A1AD1 N1  N1  N 0 1 Y N N N N N -40.055 13.572 -16.695 1.306  -2.345 1.201  N1  A1AD1 12 
A1AD1 N2  N2  N 0 1 Y N N N N N -41.001 13.853 -17.541 2.398  -1.710 1.443  N2  A1AD1 13 
A1AD1 N3  N3  N 0 1 Y N N N N N -41.838 14.760 -16.994 2.292  -0.455 1.176  N3  A1AD1 14 
A1AD1 C12 C12 C 0 1 N N N N N N -43.025 15.217 -17.691 3.346  0.549  1.338  C12 A1AD1 15 
A1AD1 C13 C13 C 0 1 N N N N N N -44.251 14.473 -17.151 4.157  0.650  0.045  C13 A1AD1 16 
A1AD1 C14 C14 C 0 1 N N N N N N -45.542 15.004 -17.764 5.181  1.782  0.169  C14 A1AD1 17 
A1AD1 C15 C15 C 0 1 N N N N N N -46.764 14.182 -17.392 6.029  1.838  -1.103 C15 A1AD1 18 
A1AD1 N4  N4  N 0 1 N N N N N N -46.541 12.753 -17.660 6.715  0.553  -1.293 N4  A1AD1 19 
A1AD1 C16 C16 C 0 1 N N N N N N -45.377 12.238 -16.932 5.752  -0.542 -1.462 C16 A1AD1 20 
A1AD1 C17 C17 C 0 1 N N N N N N -44.136 12.965 -17.382 4.893  -0.670 -0.201 C17 A1AD1 21 
A1AD1 C18 C18 C 0 1 Y N N N N N -38.559 16.639 -11.790 -3.541 -1.421 -1.436 C18 A1AD1 22 
A1AD1 N5  N5  N 0 1 Y N N N N N -37.907 16.399 -10.619 -4.882 -1.207 -1.586 N5  A1AD1 23 
A1AD1 C19 C19 C 0 1 Y N N N N N -38.073 15.082 -10.249 -5.289 -0.165 -0.782 C19 A1AD1 24 
A1AD1 C20 C20 C 0 1 Y N N N N N -37.602 14.400 -9.132  -6.521 0.442  -0.557 C20 A1AD1 25 
A1AD1 H1  H1  H 0 1 N N N N N N -37.606 12.523 -8.145  -7.570 1.966  0.499  H1  A1AD1 26 
A1AD1 H2  H2  H 0 1 N N N N N N -38.975 11.406 -9.839  -5.582 2.772  1.700  H2  A1AD1 27 
A1AD1 H3  H3  H 0 1 N N N N N N -39.791 12.614 -11.819 -3.405 1.722  1.334  H3  A1AD1 28 
A1AD1 H4  H4  H 0 1 N N N N N N -41.458 16.788 -12.876 -1.507 1.680  -0.442 H4  A1AD1 29 
A1AD1 H5  H5  H 0 1 N N N N N N -42.773 16.559 -14.958 0.815  1.872  0.281  H5  A1AD1 30 
A1AD1 H6  H6  H 0 1 N N N N N N -38.626 13.856 -14.232 -1.452 -2.533 0.341  H6  A1AD1 31 
A1AD1 H8  H7  H 0 1 N N N N N N -42.919 15.016 -18.767 2.896  1.517  1.561  H8  A1AD1 32 
A1AD1 H7  H8  H 0 1 N N N N N N -43.152 16.298 -17.530 4.003  0.258  2.157  H7  A1AD1 33 
A1AD1 H9  H9  H 0 1 N N N N N N -44.297 14.645 -16.065 3.487  0.854  -0.790 H9  A1AD1 34 
A1AD1 H11 H10 H 0 1 N N N N N N -45.437 14.998 -18.859 4.660  2.730  0.301  H11 A1AD1 35 
A1AD1 H10 H11 H 0 1 N N N N N N -45.696 16.036 -17.416 5.825  1.597  1.029  H10 A1AD1 36 
A1AD1 H12 H12 H 0 1 N N N N N N -46.976 14.318 -16.321 5.386  2.037  -1.960 H12 A1AD1 37 
A1AD1 H13 H13 H 0 1 N N N N N N -47.624 14.529 -17.983 6.768  2.634  -1.012 H13 A1AD1 38 
A1AD1 H14 H14 H 0 1 N N N N N N -47.352 12.240 -17.378 7.354  0.596  -2.072 H14 A1AD1 39 
A1AD1 H15 H16 H 0 1 N N N N N N -45.522 12.394 -15.853 5.110  -0.333 -2.318 H15 A1AD1 40 
A1AD1 H16 H17 H 0 1 N N N N N N -45.265 11.163 -17.135 6.289  -1.475 -1.631 H16 A1AD1 41 
A1AD1 H18 H18 H 0 1 N N N N N N -43.983 12.779 -18.455 5.533  -0.894 0.652  H18 A1AD1 42 
A1AD1 H17 H19 H 0 1 N N N N N N -43.273 12.582 -16.817 4.168  -1.472 -0.334 H17 A1AD1 43 
A1AD1 H19 H20 H 0 1 N N N N N N -38.593 17.588 -12.305 -2.971 -2.179 -1.952 H19 A1AD1 44 
A1AD1 H20 H21 H 0 1 N N N N N N -37.385 17.078 -10.103 -5.463 -1.715 -2.174 H20 A1AD1 45 
A1AD1 H21 H22 H 0 1 N N N N N N -36.988 14.893 -8.393  -7.400 0.094  -1.079 H21 A1AD1 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 
A1AD1 C14 C15 SING N N 1  
A1AD1 C14 C13 SING N N 2  
A1AD1 C12 C13 SING N N 3  
A1AD1 C12 N3  SING N N 4  
A1AD1 N4  C15 SING N N 5  
A1AD1 N4  C16 SING N N 6  
A1AD1 N2  N3  SING Y N 7  
A1AD1 N2  N1  DOUB Y N 8  
A1AD1 C17 C13 SING N N 9  
A1AD1 C17 C16 SING N N 10 
A1AD1 N3  C9  SING Y N 11 
A1AD1 N1  C10 SING Y N 12 
A1AD1 C9  C10 DOUB Y N 13 
A1AD1 C9  C8  SING Y N 14 
A1AD1 C10 C11 SING Y N 15 
A1AD1 C8  C7  DOUB Y N 16 
A1AD1 C11 C6  DOUB Y N 17 
A1AD1 C7  C6  SING Y N 18 
A1AD1 C6  C5  SING N N 19 
A1AD1 C5  C18 DOUB Y N 20 
A1AD1 C5  C4  SING Y N 21 
A1AD1 C18 N5  SING Y N 22 
A1AD1 C4  C3  SING Y N 23 
A1AD1 C4  C19 DOUB Y N 24 
A1AD1 C3  C2  DOUB Y N 25 
A1AD1 N5  C19 SING Y N 26 
A1AD1 C19 C20 SING Y N 27 
A1AD1 C2  C1  SING Y N 28 
A1AD1 C20 C1  DOUB Y N 29 
A1AD1 C1  H1  SING N N 30 
A1AD1 C2  H2  SING N N 31 
A1AD1 C3  H3  SING N N 32 
A1AD1 C7  H4  SING N N 33 
A1AD1 C8  H5  SING N N 34 
A1AD1 C11 H6  SING N N 35 
A1AD1 C12 H8  SING N N 36 
A1AD1 C12 H7  SING N N 37 
A1AD1 C13 H9  SING N N 38 
A1AD1 C14 H11 SING N N 39 
A1AD1 C14 H10 SING N N 40 
A1AD1 C15 H12 SING N N 41 
A1AD1 C15 H13 SING N N 42 
A1AD1 N4  H14 SING N N 43 
A1AD1 C16 H15 SING N N 44 
A1AD1 C16 H16 SING N N 45 
A1AD1 C17 H18 SING N N 46 
A1AD1 C17 H17 SING N N 47 
A1AD1 C18 H19 SING N N 48 
A1AD1 N5  H20 SING N N 49 
A1AD1 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 
A1AD1 SMILES           ACDLabs              12.01 "c1c(ccc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21"                                                                                          
A1AD1 InChI            InChI                1.06  "InChI=1S/C20H21N5/c1-2-4-18-16(3-1)17(12-22-18)15-5-6-20-19(11-15)23-24-25(20)13-14-7-9-21-10-8-14/h1-6,11-12,14,21-22H,7-10,13H2" 
A1AD1 InChIKey         InChI                1.06  NBQLAWNYPHEUQJ-UHFFFAOYSA-N                                                                                                         
A1AD1 SMILES_CANONICAL CACTVS               3.385 "C1CC(CCN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45"                                                                                        
A1AD1 SMILES           CACTVS               3.385 "C1CC(CCN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45"                                                                                        
A1AD1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CC5CCNCC5"                                                                                      
A1AD1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CC5CCNCC5"                                                                                      
# 
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 
A1AD1 "SYSTEMATIC NAME" ACDLabs              12.01 "(5P)-5-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole" 
A1AD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(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 
A1AD1 "Create component" 2024-01-30 RCSB 
A1AD1 "Initial release"  2024-08-21 RCSB 
# 
