data_R5F
# 
_chem_comp.id                                    R5F 
_chem_comp.name                                  Rotigotine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-31 
_chem_comp.pdbx_modified_date                    2023-11-01 
_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                        315.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R5F 
_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        8IRR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
R5F N1  N1  N 0 1 N N N N N N 101.088 79.872 112.169 -0.489 1.383  -0.556 N1  R5F 1  
R5F C4  C1  C 0 1 N N N N N N 101.416 78.395 112.361 -1.412 0.366  -0.033 C4  R5F 2  
R5F C5  C2  C 0 1 N N N N N N 102.369 78.106 113.529 -2.830 0.665  -0.524 C5  R5F 3  
R5F C6  C3  C 0 1 Y N N N N N 102.706 76.655 113.567 -3.777 -0.378 0.013  C6  R5F 4  
R5F C7  C4  C 0 1 Y N N N N N 101.764 75.700 114.052 -4.437 -0.296 1.169  C7  R5F 5  
R5F C8  C5  C 0 1 Y N N N N N 102.287 74.426 113.953 -5.252 -1.377 1.454  C8  R5F 6  
R5F C10 C6  C 0 1 N N S N N N 99.696  80.275 112.644 0.908  1.003  -0.306 C10 R5F 7  
R5F C13 C7  C 0 1 Y N N N N N 97.415  81.452 114.071 3.217  -0.447 0.428  C13 R5F 8  
R5F C15 C8  C 0 1 N N N N N N 99.452  81.797 112.542 1.277  -0.198 -1.174 C15 R5F 9  
R5F C17 C9  C 0 1 Y N N N N N 96.441  83.977 113.358 4.509  -2.114 -1.376 C17 R5F 10 
R5F C1  C10 C 0 1 N N N N N N 101.023 79.822 108.285 -0.312 5.151  -0.168 C1  R5F 11 
R5F O1  O1  O 0 1 N N N N N N 95.463  81.150 115.439 5.049  -0.704 1.928  O1  R5F 12 
R5F S1  S1  S 0 1 Y N N N N N 104.188 75.949 113.013 -4.187 -1.886 -0.794 S1  R5F 13 
R5F C2  C11 C 0 1 N N N N N N 100.455 79.591 109.688 -0.094 3.785  -0.822 C2  R5F 14 
R5F C3  C12 C 0 1 N N N N N N 101.353 80.268 110.731 -0.785 2.705  0.013  C3  R5F 15 
R5F C9  C13 C 0 1 Y N N N N N 103.542 74.410 113.422 -5.255 -2.338 0.529  C9  R5F 16 
R5F C11 C14 C 0 1 N N N N N N 99.401  79.831 114.090 1.081  0.608  1.165  C11 R5F 17 
R5F C12 C15 C 0 1 N N N N N N 97.939  80.091 114.486 2.574  0.454  1.449  C12 R5F 18 
R5F C14 C16 C 0 1 Y N N N N N 98.141  82.256 113.169 2.624  -0.743 -0.777 C14 R5F 19 
R5F C16 C17 C 0 1 Y N N N N N 97.659  83.532 112.850 3.275  -1.577 -1.679 C16 R5F 20 
R5F C18 C18 C 0 1 Y N N N N N 95.682  83.149 114.182 5.107  -1.823 -0.165 C18 R5F 21 
R5F C19 C19 C 0 1 Y N N N N N 96.178  81.905 114.562 4.463  -0.991 0.736  C19 R5F 22 
R5F H2  H2  H 0 1 N N N N N N 100.475 77.854 112.542 -1.105 -0.618 -0.385 H2  R5F 23 
R5F H3  H3  H 0 1 N N N N N N 101.881 78.022 111.437 -1.393 0.385  1.057  H3  R5F 24 
R5F H4  H4  H 0 1 N N N N N N 103.292 78.691 113.399 -3.137 1.650  -0.171 H4  R5F 25 
R5F H5  H5  H 0 1 N N N N N N 101.884 78.392 114.474 -2.849 0.646  -1.613 H5  R5F 26 
R5F H6  H6  H 0 1 N N N N N N 100.785 75.939 114.440 -4.341 0.550  1.834  H6  R5F 27 
R5F H7  H7  H 0 1 N N N N N N 101.758 73.537 114.263 -5.841 -1.439 2.357  H7  R5F 28 
R5F H8  H8  H 0 1 N N N N N N 98.963  79.779 111.990 1.563  1.842  -0.541 H8  R5F 29 
R5F H9  H9  H 0 1 N N N N N N 100.279 82.315 113.050 0.524  -0.976 -1.050 H9  R5F 30 
R5F H10 H10 H 0 1 N N N N N N 99.443  82.076 111.478 1.307  0.109  -2.219 H10 R5F 31 
R5F H11 H11 H 0 1 N N N N N N 96.084  84.966 113.113 5.007  -2.760 -2.083 H11 R5F 32 
R5F H12 H12 H 0 1 N N N N N N 100.375 79.334 107.542 0.181  5.921  -0.763 H12 R5F 33 
R5F H13 H13 H 0 1 N N N N N N 101.067 80.902 108.081 -1.380 5.362  -0.114 H13 R5F 34 
R5F H14 H14 H 0 1 N N N N N N 102.035 79.396 108.225 0.109  5.144  0.837  H14 R5F 35 
R5F H15 H15 H 0 1 N N N N N N 94.659  81.603 115.666 4.823  -1.321 2.637  H15 R5F 36 
R5F H16 H16 H 0 1 N N N N N N 99.442  80.017 109.747 -0.515 3.792  -1.827 H16 R5F 37 
R5F H17 H17 H 0 1 N N N N N N 100.411 78.511 109.891 0.974  3.574  -0.876 H17 R5F 38 
R5F H18 H18 H 0 1 N N N N N N 102.397 80.015 110.496 -1.862 2.872  0.003  H18 R5F 39 
R5F H19 H19 H 0 1 N N N N N N 101.211 81.356 110.647 -0.420 2.749  1.039  H19 R5F 40 
R5F H20 H20 H 0 1 N N N N N N 104.092 73.494 113.269 -5.830 -3.251 0.581  H20 R5F 41 
R5F H21 H21 H 0 1 N N N N N N 99.607  78.754 114.180 0.664  1.385  1.805  H21 R5F 42 
R5F H22 H22 H 0 1 N N N N N N 100.058 80.388 114.774 0.572  -0.336 1.354  H22 R5F 43 
R5F H23 H23 H 0 1 N N N N N N 97.858  80.009 115.580 2.708  0.025  2.443  H23 R5F 44 
R5F H24 H24 H 0 1 N N N N N N 97.311  79.321 114.013 3.049  1.434  1.414  H24 R5F 45 
R5F H25 H25 H 0 1 N N N N N N 98.237  84.176 112.204 2.810  -1.806 -2.626 H25 R5F 46 
R5F H26 H26 H 0 1 N N N N N N 94.710  83.472 114.525 6.072  -2.243 0.079  H26 R5F 47 
# 
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 
R5F C1  C2  SING N N 1  
R5F C2  C3  SING N N 2  
R5F C3  N1  SING N N 3  
R5F N1  C4  SING N N 4  
R5F N1  C10 SING N N 5  
R5F C4  C5  SING N N 6  
R5F C15 C10 SING N N 7  
R5F C15 C14 SING N N 8  
R5F C10 C11 SING N N 9  
R5F C16 C14 DOUB Y N 10 
R5F C16 C17 SING Y N 11 
R5F S1  C9  SING Y N 12 
R5F S1  C6  SING Y N 13 
R5F C14 C13 SING Y N 14 
R5F C17 C18 DOUB Y N 15 
R5F C9  C8  DOUB Y N 16 
R5F C5  C6  SING N N 17 
R5F C6  C7  DOUB Y N 18 
R5F C8  C7  SING Y N 19 
R5F C13 C12 SING N N 20 
R5F C13 C19 DOUB Y N 21 
R5F C11 C12 SING N N 22 
R5F C18 C19 SING Y N 23 
R5F C19 O1  SING N N 24 
R5F C4  H2  SING N N 25 
R5F C4  H3  SING N N 26 
R5F C5  H4  SING N N 27 
R5F C5  H5  SING N N 28 
R5F C7  H6  SING N N 29 
R5F C8  H7  SING N N 30 
R5F C10 H8  SING N N 31 
R5F C15 H9  SING N N 32 
R5F C15 H10 SING N N 33 
R5F C17 H11 SING N N 34 
R5F C1  H12 SING N N 35 
R5F C1  H13 SING N N 36 
R5F C1  H14 SING N N 37 
R5F O1  H15 SING N N 38 
R5F C2  H16 SING N N 39 
R5F C2  H17 SING N N 40 
R5F C3  H18 SING N N 41 
R5F C3  H19 SING N N 42 
R5F C9  H20 SING N N 43 
R5F C11 H21 SING N N 44 
R5F C11 H22 SING N N 45 
R5F C12 H23 SING N N 46 
R5F C12 H24 SING N N 47 
R5F C16 H25 SING N N 48 
R5F C18 H26 SING N N 49 
# 
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 
R5F InChI            InChI                1.06  "InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1" 
R5F InChIKey         InChI                1.06  KFQYTPMOWPVWEJ-INIZCTEOSA-N                                                                                                       
R5F SMILES_CANONICAL CACTVS               3.385 "CCCN(CCc1sccc1)[C@H]2CCc3c(O)cccc3C2"                                                                                            
R5F SMILES           CACTVS               3.385 "CCCN(CCc1sccc1)[CH]2CCc3c(O)cccc3C2"                                                                                             
R5F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCN(CCc1cccs1)[C@H]2CCc3c(cccc3O)C2"                                                                                            
R5F SMILES           "OpenEye OEToolkits" 2.0.7 "CCCN(CCc1cccs1)C2CCc3c(cccc3O)C2"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           R5F 
_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        "(6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-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 
R5F "Create component" 2023-03-31 PDBJ 
R5F "Initial release"  2023-06-07 RCSB 
R5F "Modify name"      2023-11-01 PDBJ 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      R5F 
_pdbx_chem_comp_synonyms.name         "(6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
