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 #