data_D3Q
# 
_chem_comp.id                                    D3Q 
_chem_comp.name                                  "(2~{R})-2-[(~{R})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-18 
_chem_comp.pdbx_modified_date                    2018-05-11 
_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                        267.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D3Q 
_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        6FAV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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.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 
D3Q C12 C1  C 0 1 Y N N 7.418 -12.423 -10.977 2.867  -3.316 -0.121 C12 D3Q 1  
D3Q C13 C2  C 0 1 Y N N 7.982 -12.885 -9.776  2.490  -2.542 -1.203 C13 D3Q 2  
D3Q C14 C3  C 0 1 Y N N 7.488 -12.406 -8.546  1.764  -1.383 -1.004 C14 D3Q 3  
D3Q C15 C4  C 0 1 N N R 6.518 -9.623  -6.770  1.311  1.429  -0.229 C15 D3Q 4  
D3Q C01 C5  C 0 1 N N N 2.652 -14.347 -5.782  -5.480 -0.355 0.568  C01 D3Q 5  
D3Q C03 C6  C 0 1 Y N N 2.387 -12.158 -6.650  -3.128 -0.130 0.309  C03 D3Q 6  
D3Q C04 C7  C 0 1 Y N N 1.634 -11.000 -6.898  -3.325 -0.238 -1.059 C04 D3Q 7  
D3Q C05 C8  C 0 1 Y N N 2.278 -9.817  -7.233  -2.244 -0.183 -1.918 C05 D3Q 8  
D3Q C06 C9  C 0 1 Y N N 3.658 -9.775  -7.334  -0.967 -0.019 -1.415 C06 D3Q 9  
D3Q C07 C10 C 0 1 Y N N 4.400 -10.961 -7.070  -0.768 0.089  -0.051 C07 D3Q 10 
D3Q C08 C11 C 0 1 N N R 5.963 -10.995 -7.139  0.626  0.268  0.495  C08 D3Q 11 
D3Q C09 C12 C 0 1 Y N N 6.458 -11.489 -8.511  1.416  -0.996 0.277  C09 D3Q 12 
D3Q C10 C13 C 0 1 Y N N 5.884 -11.046 -9.723  1.793  -1.770 1.359  C10 D3Q 13 
D3Q C11 C14 C 0 1 Y N N 6.393 -11.509 -10.955 2.520  -2.929 1.160  C11 D3Q 14 
D3Q C17 C15 C 0 1 N N N 8.521 -9.974  -5.410  2.991  3.049  0.319  C17 D3Q 15 
D3Q C18 C16 C 0 1 N N N 7.195 -9.910  -4.515  1.727  3.795  -0.159 C18 D3Q 16 
D3Q C19 C17 C 0 1 N N N 6.203 -9.222  -5.486  0.596  2.764  0.095  C19 D3Q 17 
D3Q C20 C18 C 0 1 Y N N 3.784 -12.120 -6.738  -1.845 0.040  0.812  C20 D3Q 18 
D3Q N16 N1  N 0 1 N N N 8.147 -9.792  -6.683  2.690  1.607  0.275  N16 D3Q 19 
D3Q O02 O1  O 0 1 N N N 1.770 -13.407 -6.294  -4.189 -0.184 1.156  O02 D3Q 20 
D3Q H1  H1  H 0 1 N N N 7.792 -12.788 -11.922 3.430  -4.224 -0.277 H1  D3Q 21 
D3Q H2  H2  H 0 1 N N N 8.789 -13.603 -9.795  2.761  -2.844 -2.204 H2  D3Q 22 
D3Q H3  H3  H 0 1 N N N 7.920 -12.760 -7.622  1.469  -0.778 -1.849 H3  D3Q 23 
D3Q H4  H4  H 0 1 N N N 6.266 -8.875  -7.536  1.320  1.255  -1.305 H4  D3Q 24 
D3Q H5  H5  H 0 1 N N N 2.104 -15.269 -5.536  -6.236 -0.382 1.353  H5  D3Q 25 
D3Q H6  H6  H 0 1 N N N 3.426 -14.569 -6.531  -5.686 0.477  -0.105 H6  D3Q 26 
D3Q H7  H7  H 0 1 N N N 3.125 -13.948 -4.873  -5.504 -1.290 0.009  H7  D3Q 27 
D3Q H8  H8  H 0 1 N N N 0.557 -11.029 -6.828  -4.322 -0.366 -1.453 H8  D3Q 28 
D3Q H9  H9  H 0 1 N N N 1.699 -8.924  -7.416  -2.397 -0.267 -2.984 H9  D3Q 29 
D3Q H10 H10 H 0 1 N N N 4.162 -8.860  -7.608  -0.124 0.024  -2.088 H10 D3Q 30 
D3Q H11 H11 H 0 1 N N N 6.309 -11.713 -6.381  0.573  0.485  1.561  H11 D3Q 31 
D3Q H12 H12 H 0 1 N N N 5.056 -10.353 -9.707  1.521  -1.469 2.360  H12 D3Q 32 
D3Q H13 H13 H 0 1 N N N 5.976 -11.144 -11.882 2.815  -3.533 2.005  H13 D3Q 33 
D3Q H14 H14 H 0 1 N N N 9.006 -10.955 -5.296  3.827  3.274  -0.344 H14 D3Q 34 
D3Q H15 H15 H 0 1 N N N 9.220 -9.181  -5.105  3.235  3.349  1.338  H15 D3Q 35 
D3Q H16 H16 H 0 1 N N N 7.351 -9.309  -3.607  1.566  4.697  0.431  H16 D3Q 36 
D3Q H17 H17 H 0 1 N N N 6.850 -10.916 -4.234  1.800  4.038  -1.219 H17 D3Q 37 
D3Q H18 H18 H 0 1 N N N 6.296 -8.129  -5.403  -0.243 2.931  -0.579 H18 D3Q 38 
D3Q H19 H19 H 0 1 N N N 5.173 -9.522  -5.243  0.271  2.790  1.135  H19 D3Q 39 
D3Q H20 H20 H 0 1 N N N 4.366 -13.009 -6.542  -1.689 0.125  1.877  H20 D3Q 40 
D3Q H21 H21 H 0 1 N N N 8.427 -10.583 -7.227  2.799  1.187  1.186  H21 D3Q 41 
# 
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 
D3Q C12 C11 DOUB Y N 1  
D3Q C12 C13 SING Y N 2  
D3Q C11 C10 SING Y N 3  
D3Q C13 C14 DOUB Y N 4  
D3Q C10 C09 DOUB Y N 5  
D3Q C14 C09 SING Y N 6  
D3Q C09 C08 SING N N 7  
D3Q C06 C05 DOUB Y N 8  
D3Q C06 C07 SING Y N 9  
D3Q C05 C04 SING Y N 10 
D3Q C08 C07 SING N N 11 
D3Q C08 C15 SING N N 12 
D3Q C07 C20 DOUB Y N 13 
D3Q C04 C03 DOUB Y N 14 
D3Q C15 N16 SING N N 15 
D3Q C15 C19 SING N N 16 
D3Q C20 C03 SING Y N 17 
D3Q N16 C17 SING N N 18 
D3Q C03 O02 SING N N 19 
D3Q O02 C01 SING N N 20 
D3Q C19 C18 SING N N 21 
D3Q C17 C18 SING N N 22 
D3Q C12 H1  SING N N 23 
D3Q C13 H2  SING N N 24 
D3Q C14 H3  SING N N 25 
D3Q C15 H4  SING N N 26 
D3Q C01 H5  SING N N 27 
D3Q C01 H6  SING N N 28 
D3Q C01 H7  SING N N 29 
D3Q C04 H8  SING N N 30 
D3Q C05 H9  SING N N 31 
D3Q C06 H10 SING N N 32 
D3Q C08 H11 SING N N 33 
D3Q C10 H12 SING N N 34 
D3Q C11 H13 SING N N 35 
D3Q C17 H14 SING N N 36 
D3Q C17 H15 SING N N 37 
D3Q C18 H16 SING N N 38 
D3Q C18 H17 SING N N 39 
D3Q C19 H18 SING N N 40 
D3Q C19 H19 SING N N 41 
D3Q C20 H20 SING N N 42 
D3Q N16 H21 SING N N 43 
# 
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 
D3Q InChI            InChI                1.03  "InChI=1S/C18H21NO/c1-20-16-10-5-9-15(13-16)18(17-11-6-12-19-17)14-7-3-2-4-8-14/h2-5,7-10,13,17-19H,6,11-12H2,1H3/t17-,18-/m1/s1" 
D3Q InChIKey         InChI                1.03  JABPEOHMWOYYAX-QZTJIDSGSA-N                                                                                                       
D3Q SMILES_CANONICAL CACTVS               3.385 "COc1cccc(c1)[C@H]([C@H]2CCCN2)c3ccccc3"                                                                                          
D3Q SMILES           CACTVS               3.385 "COc1cccc(c1)[CH]([CH]2CCCN2)c3ccccc3"                                                                                            
D3Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)[C@@H](c2ccccc2)[C@H]3CCCN3"                                                                                         
D3Q SMILES           "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)C(c2ccccc2)C3CCCN3"                                                                                                  
# 
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 
D3Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(~{R})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
D3Q "Create component" 2017-12-18 EBI  
D3Q "Initial release"  2018-05-16 RCSB 
# 
