data_A1ESE
# 
_chem_comp.id                                    A1ESE 
_chem_comp.name                                  "(7~{R})-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H25 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-24 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        247.376 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ESE 
_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        9VJG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1ESE C1  C1  C 0 1 N N N N N N 145.352 154.503 183.188 -3.716 3.179  0.988  C1  A1ESE 1  
A1ESE C10 C2  C 0 1 Y N N N N N 137.614 153.132 180.453 4.267  0.384  -0.571 C10 A1ESE 2  
A1ESE C11 C3  C 0 1 Y N N N N N 137.440 152.786 179.126 4.503  -0.481 0.480  C11 A1ESE 3  
A1ESE C12 C4  C 0 1 Y N N N N N 138.523 152.490 178.329 3.441  -1.019 1.178  C12 A1ESE 4  
A1ESE C13 C5  C 0 1 N N N N N N 141.373 152.951 180.810 0.503  0.568  -0.624 C13 A1ESE 5  
A1ESE C14 C6  C 0 1 N N N N N N 144.626 151.784 180.969 -2.895 -0.925 -0.072 C14 A1ESE 6  
A1ESE C15 C7  C 0 1 N N N N N N 144.722 150.577 180.066 -2.817 -1.962 -1.194 C15 A1ESE 7  
A1ESE C16 C8  C 0 1 N N N N N N 145.618 149.531 180.668 -3.953 -2.973 -1.034 C16 A1ESE 8  
A1ESE C2  C9  C 0 1 N N N N N N 144.071 153.830 182.755 -3.447 1.955  0.110  C2  A1ESE 9  
A1ESE C3  C10 C 0 1 N N N N N N 143.768 154.083 181.291 -2.141 1.291  0.549  C3  A1ESE 10 
A1ESE C4  C11 C 0 1 N N R N N N 142.499 152.465 179.921 -0.530 -0.409 -0.065 C4  A1ESE 11 
A1ESE C5  C12 C 0 1 N N N N N N 142.252 152.859 178.467 -0.283 -0.564 1.440  C5  A1ESE 12 
A1ESE C6  C13 C 0 1 N N N N N N 140.989 152.204 177.966 1.024  -1.328 1.638  C6  A1ESE 13 
A1ESE C7  C14 C 0 1 Y N N N N N 139.816 152.524 178.852 2.133  -0.699 0.836  C7  A1ESE 14 
A1ESE C8  C15 C 0 1 Y N N N N N 140.005 152.875 180.184 1.893  0.166  -0.207 C8  A1ESE 15 
A1ESE C9  C16 C 0 1 Y N N N N N 138.888 153.175 180.973 2.965  0.711  -0.911 C9  A1ESE 16 
A1ESE N1  N1  N 0 1 N N N N N N 143.815 152.888 180.431 -1.882 0.116  -0.294 N1  A1ESE 17 
A1ESE O1  O1  O 0 1 N N N N N N 139.086 153.508 182.281 2.731  1.562  -1.945 O1  A1ESE 18 
A1ESE H1  H1  H 0 1 N N N N N N 145.534 154.295 184.253 -3.798 2.868  2.030  H1  A1ESE 19 
A1ESE H2  H2  H 0 1 N N N N N N 146.190 154.115 182.590 -2.895 3.888  0.884  H2  A1ESE 20 
A1ESE H3  H3  H 0 1 N N N N N N 145.265 155.589 183.036 -4.647 3.653  0.676  H3  A1ESE 21 
A1ESE H14 H4  H 0 1 N N N N N N 136.762 153.366 181.074 5.094  0.806  -1.122 H14 A1ESE 22 
A1ESE H15 H5  H 0 1 N N N N N N 136.444 152.747 178.710 5.516  -0.736 0.754  H15 A1ESE 23 
A1ESE H16 H6  H 0 1 N N N N N N 138.371 152.230 177.292 3.628  -1.695 1.999  H16 A1ESE 24 
A1ESE H17 H7  H 0 1 N N N N N N 141.572 154.000 181.074 0.441  0.573  -1.712 H17 A1ESE 25 
A1ESE H18 H8  H 0 1 N N N N N N 141.367 152.338 181.723 0.290  1.569  -0.247 H18 A1ESE 26 
A1ESE H19 H9  H 0 1 N N N N N N 145.644 152.161 181.147 -3.886 -0.471 -0.064 H19 A1ESE 27 
A1ESE H20 H10 H 0 1 N N N N N N 144.181 151.464 181.923 -2.711 -1.412 0.886  H20 A1ESE 28 
A1ESE H21 H11 H 0 1 N N N N N N 143.717 150.153 179.923 -2.909 -1.461 -2.158 H21 A1ESE 29 
A1ESE H22 H12 H 0 1 N N N N N N 145.131 150.886 179.093 -1.859 -2.480 -1.144 H22 A1ESE 30 
A1ESE H23 H13 H 0 1 N N N N N N 145.673 148.663 179.995 -3.898 -3.712 -1.834 H23 A1ESE 31 
A1ESE H24 H14 H 0 1 N N N N N N 146.625 149.949 180.810 -3.861 -3.474 -0.070 H24 A1ESE 32 
A1ESE H25 H15 H 0 1 N N N N N N 145.211 149.216 181.640 -4.911 -2.455 -1.084 H25 A1ESE 33 
A1ESE H4  H16 H 0 1 N N N N N N 144.166 152.746 182.917 -4.268 1.246  0.215  H4  A1ESE 34 
A1ESE H5  H17 H 0 1 N N N N N N 143.241 154.220 183.363 -3.365 2.266  -0.931 H5  A1ESE 35 
A1ESE H6  H18 H 0 1 N N N N N N 142.759 154.515 181.221 -1.320 2.000  0.444  H6  A1ESE 36 
A1ESE H7  H19 H 0 1 N N N N N N 144.504 154.807 180.910 -2.222 0.980  1.590  H7  A1ESE 37 
A1ESE H8  H20 H 0 1 N N N N N N 142.476 151.366 179.956 -0.423 -1.377 -0.556 H8  A1ESE 38 
A1ESE H10 H21 H 0 1 N N N N N N 142.149 153.952 178.398 -0.207 0.420  1.903  H10 A1ESE 39 
A1ESE H9  H22 H 0 1 N N N N N N 143.102 152.531 177.851 -1.105 -1.120 1.891  H9  A1ESE 40 
A1ESE H11 H23 H 0 1 N N N N N N 140.778 152.565 176.949 1.293  -1.313 2.695  H11 A1ESE 41 
A1ESE H12 H24 H 0 1 N N N N N N 141.135 151.114 177.945 0.889  -2.361 1.317  H12 A1ESE 42 
A1ESE H13 H26 H 0 1 N N N N N N 138.249 153.685 182.693 2.682  2.492  -1.685 H13 A1ESE 43 
# 
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 
A1ESE C1  C2  SING N N 1  
A1ESE C2  C3  SING N N 2  
A1ESE C3  N1  SING N N 3  
A1ESE N1  C4  SING N N 4  
A1ESE C4  C5  SING N N 5  
A1ESE C5  C6  SING N N 6  
A1ESE C6  C7  SING N N 7  
A1ESE C7  C8  DOUB Y N 8  
A1ESE C8  C9  SING Y N 9  
A1ESE C9  O1  SING N N 10 
A1ESE C9  C10 DOUB Y N 11 
A1ESE C10 C11 SING Y N 12 
A1ESE C11 C12 DOUB Y N 13 
A1ESE C8  C13 SING N N 14 
A1ESE N1  C14 SING N N 15 
A1ESE C14 C15 SING N N 16 
A1ESE C15 C16 SING N N 17 
A1ESE C4  C13 SING N N 18 
A1ESE C7  C12 SING Y N 19 
A1ESE C1  H1  SING N N 20 
A1ESE C1  H2  SING N N 21 
A1ESE C1  H3  SING N N 22 
A1ESE C10 H14 SING N N 23 
A1ESE C11 H15 SING N N 24 
A1ESE C12 H16 SING N N 25 
A1ESE C13 H17 SING N N 26 
A1ESE C13 H18 SING N N 27 
A1ESE C14 H19 SING N N 28 
A1ESE C14 H20 SING N N 29 
A1ESE C15 H21 SING N N 30 
A1ESE C15 H22 SING N N 31 
A1ESE C16 H23 SING N N 32 
A1ESE C16 H24 SING N N 33 
A1ESE C16 H25 SING N N 34 
A1ESE C2  H4  SING N N 35 
A1ESE C2  H5  SING N N 36 
A1ESE C3  H6  SING N N 37 
A1ESE C3  H7  SING N N 38 
A1ESE C4  H8  SING N N 39 
A1ESE C5  H10 SING N N 40 
A1ESE C5  H9  SING N N 41 
A1ESE C6  H11 SING N N 42 
A1ESE C6  H12 SING N N 43 
A1ESE O1  H13 SING N N 44 
# 
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 
A1ESE InChI            InChI                1.06  "InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3/t14-/m1/s1" 
A1ESE InChIKey         InChI                1.06  ASXGJMSKWNBENU-CQSZACIVSA-N                                                                                     
A1ESE SMILES_CANONICAL CACTVS               3.385 "CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1"                                                                               
A1ESE SMILES           CACTVS               3.385 "CCCN(CCC)[CH]1CCc2cccc(O)c2C1"                                                                                 
A1ESE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCN(CCC)[C@@H]1CCc2cccc(c2C1)O"                                                                               
A1ESE SMILES           "OpenEye OEToolkits" 2.0.7 "CCCN(CCC)C1CCc2cccc(c2C1)O"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1ESE 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(7~{R})-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ESE "Create component" 2025-06-24 PDBC 
A1ESE "Initial release"  2025-11-12 RCSB 
# 
