data_6Q6
# 
_chem_comp.id                                    6Q6 
_chem_comp.name                                  "(3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H31 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-20 
_chem_comp.pdbx_modified_date                    2017-05-26 
_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                        441.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6Q6 
_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        5K3N 
_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.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 
6Q6 N1  N1  N 0 1 N N N 21.261 -23.783 -3.219  -3.223 -0.227 0.015  N1  6Q6 1  
6Q6 C2  C1  C 0 1 N N R 23.563 -23.278 -3.871  -5.471 -0.354 -0.925 C2  6Q6 2  
6Q6 C4  C2  C 0 1 N N N 22.637 -24.266 -3.163  -4.404 0.574  -0.336 C4  6Q6 3  
6Q6 C5  C3  C 0 1 N N N 20.949 -22.823 -4.268  -3.398 -1.402 0.880  C5  6Q6 4  
6Q6 C6  C4  C 0 1 N N N 25.006 -23.513 -3.436  -6.758 0.436  -1.170 C6  6Q6 5  
6Q6 C7  C5  C 0 1 N N N 20.986 -20.773 -2.802  -4.765 -3.467 1.225  C7  6Q6 6  
6Q6 C13 C6  C 0 1 Y N N 15.405 -24.894 -3.222  1.305  2.208  -0.952 C13 6Q6 7  
6Q6 C14 C7  C 0 1 Y N N 17.840 -23.839 -5.549  1.951  -1.384 0.829  C14 6Q6 8  
6Q6 C15 C8  C 0 1 Y N N 18.788 -25.956 -4.926  2.390  -1.508 -1.529 C15 6Q6 9  
6Q6 C16 C9  C 0 1 Y N N 16.293 -22.786 -2.408  0.377  1.511  1.144  C16 6Q6 10 
6Q6 C17 C10 C 0 1 Y N N 14.139 -24.368 -3.001  1.554  3.465  -0.427 C17 6Q6 11 
6Q6 C18 C11 C 0 1 Y N N 15.016 -22.274 -2.188  0.622  2.764  1.675  C18 6Q6 12 
6Q6 C19 C12 C 0 1 Y N N 13.962 -23.110 -2.506  1.210  3.745  0.894  C19 6Q6 13 
6Q6 C20 C13 C 0 1 Y N N 18.120 -24.098 -6.879  3.033  -2.215 1.075  C20 6Q6 14 
6Q6 C24 C14 C 0 1 N N N 17.897 -21.420 -5.243  1.594  -1.320 3.179  C24 6Q6 15 
6Q6 O1  O1  O 0 1 N N N 20.645 -25.049 -1.505  -1.873 1.076  -1.169 O1  6Q6 16 
6Q6 C8  C15 C 0 1 N N N 20.341 -24.240 -2.368  -2.004 0.107  -0.452 C8  6Q6 17 
6Q6 C3  C16 C 0 1 N N N 23.143 -21.838 -3.573  -5.752 -1.494 0.049  C3  6Q6 18 
6Q6 C1  C17 C 0 1 N N S 21.686 -21.538 -3.924  -4.474 -2.306 0.271  C1  6Q6 19 
6Q6 C9  C18 C 0 1 N N N 18.924 -23.676 -2.483  -0.802 -0.724 -0.083 C9  6Q6 20 
6Q6 C10 C19 C 0 1 N N S 17.888 -24.586 -3.147  0.448  -0.134 -0.739 C10 6Q6 21 
6Q6 C11 C20 C 0 1 Y N N 16.497 -24.083 -2.916  0.717  1.234  -0.166 C11 6Q6 22 
6Q6 O5  O2  O 0 1 N N N 12.630 -22.862 -2.369  1.553  5.037  1.169  O5  6Q6 23 
6Q6 C23 C21 C 0 1 N N N 11.938 -24.108 -2.539  1.733  5.669  -0.113 C23 6Q6 24 
6Q6 O3  O3  O 0 1 N N N 12.910 -24.942 -3.193  2.111  4.582  -0.979 O3  6Q6 25 
6Q6 C12 C22 C 0 1 Y N N 18.177 -24.774 -4.585  1.628  -1.032 -0.472 C12 6Q6 26 
6Q6 O4  O4  O 0 1 N N N 19.088 -26.819 -3.919  2.073  -1.163 -2.805 O4  6Q6 27 
6Q6 C21 C23 C 0 1 Y N N 19.090 -26.229 -6.249  3.476  -2.335 -1.283 C21 6Q6 28 
6Q6 C22 C24 C 0 1 Y N N 18.750 -25.292 -7.212  3.796  -2.691 0.019  C22 6Q6 29 
6Q6 O6  O5  O 0 1 N N N 19.045 -25.561 -8.514  4.856  -3.506 0.259  O6  6Q6 30 
6Q6 C25 C25 C 0 1 N N N 18.770 -24.557 -9.486  5.597  -3.958 -0.876 C25 6Q6 31 
6Q6 O2  O6  O 0 1 N N N 17.216 -22.664 -5.236  1.204  -0.918 1.865  O2  6Q6 32 
6Q6 H1  H1  H 0 1 N N N 23.491 -23.446 -4.956  -5.110 -0.762 -1.869 H1  6Q6 33 
6Q6 H2  H2  H 0 1 N N N 22.700 -25.246 -3.659  -4.795 1.059  0.558  H2  6Q6 34 
6Q6 H3  H3  H 0 1 N N N 22.946 -24.367 -2.112  -4.128 1.328  -1.073 H3  6Q6 35 
6Q6 H4  H4  H 0 1 N N N 19.865 -22.640 -4.303  -2.457 -1.948 0.948  H4  6Q6 36 
6Q6 H5  H5  H 0 1 N N N 21.288 -23.204 -5.243  -3.709 -1.081 1.874  H5  6Q6 37 
6Q6 H6  H6  H 0 1 N N N 25.292 -24.552 -3.657  -7.119 0.845  -0.226 H6  6Q6 38 
6Q6 H7  H7  H 0 1 N N N 25.670 -22.826 -3.982  -6.557 1.251  -1.866 H7  6Q6 39 
6Q6 H8  H8  H 0 1 N N N 25.097 -23.330 -2.355  -7.515 -0.224 -1.592 H8  6Q6 40 
6Q6 H9  H9  H 0 1 N N N 21.546 -19.852 -2.581  -5.118 -3.073 2.178  H9  6Q6 41 
6Q6 H10 H10 H 0 1 N N N 19.964 -20.514 -3.117  -5.531 -4.110 0.792  H10 6Q6 42 
6Q6 H11 H11 H 0 1 N N N 20.944 -21.402 -1.900  -3.854 -4.043 1.385  H11 6Q6 43 
6Q6 H12 H12 H 0 1 N N N 15.538 -25.891 -3.615  1.567  1.989  -1.977 H12 6Q6 44 
6Q6 H13 H13 H 0 1 N N N 17.151 -22.170 -2.182  -0.082 0.748  1.755  H13 6Q6 45 
6Q6 H14 H14 H 0 1 N N N 14.859 -21.282 -1.792  0.354  2.979  2.699  H14 6Q6 46 
6Q6 H15 H15 H 0 1 N N N 17.854 -23.385 -7.645  3.283  -2.492 2.088  H15 6Q6 47 
6Q6 H16 H16 H 0 1 N N N 17.199 -20.618 -4.961  2.611  -0.981 3.376  H16 6Q6 48 
6Q6 H17 H17 H 0 1 N N N 18.728 -21.453 -4.523  0.916  -0.880 3.910  H17 6Q6 49 
6Q6 H18 H18 H 0 1 N N N 18.292 -21.224 -6.251  1.553  -2.407 3.254  H18 6Q6 50 
6Q6 H19 H19 H 0 1 N N N 23.787 -21.161 -4.154  -6.090 -1.084 1.001  H19 6Q6 51 
6Q6 H20 H20 H 0 1 N N N 23.287 -21.649 -2.499  -6.525 -2.142 -0.363 H20 6Q6 52 
6Q6 H21 H21 H 0 1 N N N 21.682 -20.898 -4.819  -4.122 -2.699 -0.683 H21 6Q6 53 
6Q6 H22 H22 H 0 1 N N N 18.979 -22.746 -3.069  -0.678 -0.724 1.000  H22 6Q6 54 
6Q6 H23 H23 H 0 1 N N N 18.569 -23.449 -1.467  -0.947 -1.747 -0.432 H23 6Q6 55 
6Q6 H24 H24 H 0 1 N N N 17.966 -25.570 -2.661  0.289  -0.052 -1.815 H24 6Q6 56 
6Q6 H25 H25 H 0 1 N N N 11.044 -23.979 -3.167  0.801  6.121  -0.451 H25 6Q6 57 
6Q6 H26 H26 H 0 1 N N N 11.646 -24.532 -1.567  2.525  6.416  -0.064 H26 6Q6 58 
6Q6 H27 H27 H 0 1 N N N 18.802 -26.452 -3.091  2.507  -0.356 -3.113 H27 6Q6 59 
6Q6 H28 H28 H 0 1 N N N 19.580 -27.151 -6.525  4.069  -2.705 -2.106 H28 6Q6 60 
6Q6 H29 H29 H 0 1 N N N 19.061 -24.921 -10.482 4.939  -4.521 -1.538 H29 6Q6 61 
6Q6 H30 H30 H 0 1 N N N 17.695 -24.326 -9.480  6.003  -3.099 -1.411 H30 6Q6 62 
6Q6 H31 H31 H 0 1 N N N 19.342 -23.648 -9.246  6.414  -4.599 -0.545 H31 6Q6 63 
# 
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 
6Q6 C25 O6  SING N N 1  
6Q6 O6  C22 SING N N 2  
6Q6 C22 C20 DOUB Y N 3  
6Q6 C22 C21 SING Y N 4  
6Q6 C20 C14 SING Y N 5  
6Q6 C21 C15 DOUB Y N 6  
6Q6 C14 O2  SING N N 7  
6Q6 C14 C12 DOUB Y N 8  
6Q6 C24 O2  SING N N 9  
6Q6 C15 C12 SING Y N 10 
6Q6 C15 O4  SING N N 11 
6Q6 C12 C10 SING N N 12 
6Q6 C5  C1  SING N N 13 
6Q6 C5  N1  SING N N 14 
6Q6 C1  C3  SING N N 15 
6Q6 C1  C7  SING N N 16 
6Q6 C2  C3  SING N N 17 
6Q6 C2  C6  SING N N 18 
6Q6 C2  C4  SING N N 19 
6Q6 C13 C17 DOUB Y N 20 
6Q6 C13 C11 SING Y N 21 
6Q6 N1  C4  SING N N 22 
6Q6 N1  C8  SING N N 23 
6Q6 O3  C17 SING N N 24 
6Q6 O3  C23 SING N N 25 
6Q6 C10 C11 SING N N 26 
6Q6 C10 C9  SING N N 27 
6Q6 C17 C19 SING Y N 28 
6Q6 C11 C16 DOUB Y N 29 
6Q6 C23 O5  SING N N 30 
6Q6 C19 O5  SING N N 31 
6Q6 C19 C18 DOUB Y N 32 
6Q6 C9  C8  SING N N 33 
6Q6 C16 C18 SING Y N 34 
6Q6 C8  O1  DOUB N N 35 
6Q6 C2  H1  SING N N 36 
6Q6 C4  H2  SING N N 37 
6Q6 C4  H3  SING N N 38 
6Q6 C5  H4  SING N N 39 
6Q6 C5  H5  SING N N 40 
6Q6 C6  H6  SING N N 41 
6Q6 C6  H7  SING N N 42 
6Q6 C6  H8  SING N N 43 
6Q6 C7  H9  SING N N 44 
6Q6 C7  H10 SING N N 45 
6Q6 C7  H11 SING N N 46 
6Q6 C13 H12 SING N N 47 
6Q6 C16 H13 SING N N 48 
6Q6 C18 H14 SING N N 49 
6Q6 C20 H15 SING N N 50 
6Q6 C24 H16 SING N N 51 
6Q6 C24 H17 SING N N 52 
6Q6 C24 H18 SING N N 53 
6Q6 C3  H19 SING N N 54 
6Q6 C3  H20 SING N N 55 
6Q6 C1  H21 SING N N 56 
6Q6 C9  H22 SING N N 57 
6Q6 C9  H23 SING N N 58 
6Q6 C10 H24 SING N N 59 
6Q6 C23 H25 SING N N 60 
6Q6 C23 H26 SING N N 61 
6Q6 O4  H27 SING N N 62 
6Q6 C21 H28 SING N N 63 
6Q6 C25 H29 SING N N 64 
6Q6 C25 H30 SING N N 65 
6Q6 C25 H31 SING N N 66 
# 
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 
6Q6 SMILES           ACDLabs              12.01 "N1(CC(CC(C1)C)C)C(=O)CC(c2cc3c(cc2)OCO3)c4c(OC)cc(cc4O)OC"                                                                                                                        
6Q6 InChI            InChI                1.03  "InChI=1S/C25H31NO6/c1-15-7-16(2)13-26(12-15)24(28)11-19(17-5-6-21-22(8-17)32-14-31-21)25-20(27)9-18(29-3)10-23(25)30-4/h5-6,8-10,15-16,19,27H,7,11-14H2,1-4H3/t15-,16+,19-/m0/s1" 
6Q6 InChIKey         InChI                1.03  YEKVAIMYYCZDLI-FCEWJHQRSA-N                                                                                                                                                        
6Q6 SMILES_CANONICAL CACTVS               3.385 "COc1cc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@H](C)C2)c3ccc4OCOc4c3)c(OC)c1"                                                                                                             
6Q6 SMILES           CACTVS               3.385 "COc1cc(O)c([CH](CC(=O)N2C[CH](C)C[CH](C)C2)c3ccc4OCOc4c3)c(OC)c1"                                                                                                                 
6Q6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1C[C@@H](CN(C1)C(=O)C[C@@H](c2ccc3c(c2)OCO3)c4c(cc(cc4OC)OC)O)C"                                                                                                           
6Q6 SMILES           "OpenEye OEToolkits" 2.0.4 "CC1CC(CN(C1)C(=O)CC(c2ccc3c(c2)OCO3)c4c(cc(cc4OC)OC)O)C"                                                                                                                          
# 
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 
6Q6 "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one"         
6Q6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{S})-3-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxy-6-oxidanyl-phenyl)-1-[(3~{R},5~{S})-3,5-dimethylpiperidin-1-yl]propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6Q6 "Create component" 2016-05-20 RCSB 
6Q6 "Initial release"  2017-05-31 RCSB 
# 
