data_LQD # _chem_comp.id LQD _chem_comp.name "(3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H29 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-17 _chem_comp.pdbx_modified_date 2017-01-20 _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 363.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LQD _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 5H15 _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.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 LQD C1 C1 C 0 1 Y N N 32.653 14.235 33.937 2.137 0.334 0.143 C1 LQD 1 LQD C2 C2 C 0 1 N N S 32.316 15.719 34.081 0.919 -0.366 0.688 C2 LQD 2 LQD C3 C3 C 0 1 Y N N 33.853 13.647 34.114 2.148 1.369 -0.712 C3 LQD 3 LQD C11 C4 C 0 1 N N N 30.298 17.121 34.226 -1.373 -0.705 -0.016 C11 LQD 4 LQD C12 C5 C 0 1 N N N 30.033 17.678 31.735 -2.434 0.855 1.523 C12 LQD 5 LQD C14 C6 C 0 1 Y N N 27.955 16.553 30.679 -4.344 -0.107 0.215 C14 LQD 6 LQD C15 C7 C 0 1 N N N 34.904 11.419 33.993 3.832 2.832 -1.872 C15 LQD 7 LQD C16 C8 C 0 1 Y N N 30.356 13.063 33.137 4.158 -0.935 1.258 C16 LQD 8 LQD C18 C9 C 0 1 Y N N 32.017 10.723 33.173 5.698 0.869 -0.202 C18 LQD 9 LQD C19 C10 C 0 1 Y N N 27.667 18.415 32.244 -4.197 2.273 0.455 C19 LQD 10 LQD C20 C11 C 0 1 N N N 30.575 17.251 37.152 -0.451 -2.991 -1.686 C20 LQD 11 LQD C21 C12 C 0 1 N N N 31.805 15.171 37.285 1.770 -2.682 -0.773 C21 LQD 12 LQD C22 C13 C 0 1 Y N N 26.543 16.497 30.544 -5.503 0.042 -0.534 C22 LQD 13 LQD C23 C14 C 0 1 N N N 28.392 14.513 29.239 -4.576 -2.456 -0.072 C23 LQD 14 LQD C24 C15 C 0 1 Y N N 29.842 11.789 32.799 5.522 -0.977 1.327 C24 LQD 15 LQD C25 C16 C 0 1 Y N N 30.659 10.635 32.809 6.293 -0.079 0.601 C25 LQD 16 LQD C26 C17 C 0 1 Y N N 26.270 18.333 32.123 -5.352 2.419 -0.292 C26 LQD 17 LQD C27 C18 C 0 1 Y N N 25.703 17.377 31.256 -6.004 1.304 -0.786 C27 LQD 18 LQD N4 N1 N 0 1 Y N N 33.774 12.355 33.888 3.438 1.738 -0.980 N4 LQD 19 LQD C5 C19 C 0 1 Y N N 31.708 13.129 33.512 3.534 0.018 0.451 C5 LQD 20 LQD N6 N2 N 0 1 N N N 30.504 16.765 32.811 -1.293 0.633 0.624 N6 LQD 21 LQD C7 C20 C 0 1 N N R 31.094 16.022 34.997 0.086 -0.970 -0.466 C7 LQD 22 LQD C8 C21 C 0 1 Y N N 32.521 11.995 33.529 4.310 0.930 -0.287 C8 LQD 23 LQD C9 C22 C 0 1 N N N 31.923 16.369 32.726 -0.018 0.646 1.373 C9 LQD 24 LQD C10 C23 C 0 1 Y N N 28.512 17.536 31.534 -3.692 1.013 0.709 C10 LQD 25 LQD N13 N3 N 0 1 N N N 31.478 16.333 36.417 0.338 -2.411 -0.591 N13 LQD 26 LQD O17 O1 O 0 1 N N N 28.817 15.704 29.950 -3.852 -1.348 0.469 O17 LQD 27 LQD H1 H1 H 0 1 N N N 33.194 16.247 34.482 1.213 -1.146 1.390 H1 LQD 28 LQD H2 H2 H 0 1 N N N 34.755 14.166 34.402 1.269 1.840 -1.127 H2 LQD 29 LQD H3 H3 H 0 1 N N N 30.700 18.122 34.442 -1.696 -1.457 0.703 H3 LQD 30 LQD H4 H4 H 0 1 N N N 29.230 17.090 34.488 -2.043 -0.683 -0.876 H4 LQD 31 LQD H5 H5 H 0 1 N N N 30.547 17.426 30.796 -2.539 0.002 2.194 H5 LQD 32 LQD H6 H6 H 0 1 N N N 30.266 18.716 32.014 -2.264 1.758 2.109 H6 LQD 33 LQD H7 H7 H 0 1 N N N 35.807 11.966 34.302 3.906 3.757 -1.301 H7 LQD 34 LQD H8 H8 H 0 1 N N N 34.671 10.646 34.740 4.798 2.604 -2.322 H8 LQD 35 LQD H9 H9 H 0 1 N N N 35.079 10.945 33.016 3.084 2.949 -2.656 H9 LQD 36 LQD H10 H10 H 0 1 N N N 29.736 13.947 33.108 3.565 -1.637 1.826 H10 LQD 37 LQD H11 H11 H 0 1 N N N 32.651 9.849 33.180 6.306 1.563 -0.763 H11 LQD 38 LQD H12 H12 H 0 1 N N N 28.101 19.163 32.891 -3.689 3.146 0.839 H12 LQD 39 LQD H13 H13 H 0 1 N N N 30.956 17.402 38.173 -0.181 -2.507 -2.624 H13 LQD 40 LQD H14 H14 H 0 1 N N N 30.532 18.218 36.630 -0.245 -4.059 -1.756 H14 LQD 41 LQD H15 H15 H 0 1 N N N 29.567 16.814 37.199 -1.512 -2.837 -1.490 H15 LQD 42 LQD H16 H16 H 0 1 N N N 32.068 15.527 38.292 2.323 -2.303 0.086 H16 LQD 43 LQD H17 H17 H 0 1 N N N 30.933 14.504 37.349 1.929 -3.756 -0.862 H17 LQD 44 LQD H18 H18 H 0 1 N N N 32.656 14.622 36.857 2.121 -2.186 -1.678 H18 LQD 45 LQD H19 H19 H 0 1 N N N 26.103 15.765 29.882 -6.012 -0.829 -0.920 H19 LQD 46 LQD H20 H20 H 0 1 N N N 29.262 14.041 28.759 -5.591 -2.456 0.326 H20 LQD 47 LQD H21 H21 H 0 1 N N N 27.936 13.806 29.948 -4.612 -2.371 -1.158 H21 LQD 48 LQD H22 H22 H 0 1 N N N 27.655 14.788 28.471 -4.077 -3.385 0.204 H22 LQD 49 LQD H23 H23 H 0 1 N N N 28.801 11.696 32.527 6.004 -1.714 1.951 H23 LQD 50 LQD H24 H24 H 0 1 N N N 30.239 9.679 32.535 7.370 -0.125 0.665 H24 LQD 51 LQD H25 H25 H 0 1 N N N 25.635 18.997 32.690 -5.745 3.405 -0.490 H25 LQD 52 LQD H26 H26 H 0 1 N N N 24.631 17.319 31.138 -6.905 1.421 -1.369 H26 LQD 53 LQD H28 H28 H 0 1 N N N 30.467 15.118 35.010 0.299 -0.457 -1.405 H28 LQD 54 LQD H29 H29 H 0 1 N N N 32.061 15.645 31.909 -0.191 0.350 2.408 H29 LQD 55 LQD H30 H30 H 0 1 N N N 32.548 17.255 32.540 0.423 1.643 1.338 H30 LQD 56 # 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 LQD C23 O17 SING N N 1 LQD O17 C14 SING N N 2 LQD C22 C14 SING Y N 3 LQD C22 C27 DOUB Y N 4 LQD C14 C10 DOUB Y N 5 LQD C27 C26 SING Y N 6 LQD C10 C12 SING N N 7 LQD C10 C19 SING Y N 8 LQD C12 N6 SING N N 9 LQD C26 C19 DOUB Y N 10 LQD C9 N6 SING N N 11 LQD C9 C2 SING N N 12 LQD C24 C25 SING Y N 13 LQD C24 C16 DOUB Y N 14 LQD C25 C18 DOUB Y N 15 LQD N6 C11 SING N N 16 LQD C16 C5 SING Y N 17 LQD C18 C8 SING Y N 18 LQD C5 C8 DOUB Y N 19 LQD C5 C1 SING Y N 20 LQD C8 N4 SING Y N 21 LQD N4 C15 SING N N 22 LQD N4 C3 SING Y N 23 LQD C1 C2 SING N N 24 LQD C1 C3 DOUB Y N 25 LQD C2 C7 SING N N 26 LQD C11 C7 SING N N 27 LQD C7 N13 SING N N 28 LQD N13 C20 SING N N 29 LQD N13 C21 SING N N 30 LQD C2 H1 SING N N 31 LQD C3 H2 SING N N 32 LQD C11 H3 SING N N 33 LQD C11 H4 SING N N 34 LQD C12 H5 SING N N 35 LQD C12 H6 SING N N 36 LQD C15 H7 SING N N 37 LQD C15 H8 SING N N 38 LQD C15 H9 SING N N 39 LQD C16 H10 SING N N 40 LQD C18 H11 SING N N 41 LQD C19 H12 SING N N 42 LQD C20 H13 SING N N 43 LQD C20 H14 SING N N 44 LQD C20 H15 SING N N 45 LQD C21 H16 SING N N 46 LQD C21 H17 SING N N 47 LQD C21 H18 SING N N 48 LQD C22 H19 SING N N 49 LQD C23 H20 SING N N 50 LQD C23 H21 SING N N 51 LQD C23 H22 SING N N 52 LQD C24 H23 SING N N 53 LQD C25 H24 SING N N 54 LQD C26 H25 SING N N 55 LQD C27 H26 SING N N 56 LQD C7 H28 SING N N 57 LQD C9 H29 SING N N 58 LQD C9 H30 SING N N 59 # 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 LQD InChI InChI 1.03 "InChI=1S/C23H29N3O/c1-24(2)22-16-26(13-17-9-5-8-12-23(17)27-4)15-20(22)19-14-25(3)21-11-7-6-10-18(19)21/h5-12,14,20,22H,13,15-16H2,1-4H3/t20-,22+/m1/s1" LQD InChIKey InChI 1.03 CXQQECCQTKSQKN-IRLDBZIGSA-N LQD SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1CN2C[C@@H]([C@H](C2)c3cn(C)c4ccccc34)N(C)C" LQD SMILES CACTVS 3.385 "COc1ccccc1CN2C[CH]([CH](C2)c3cn(C)c4ccccc34)N(C)C" LQD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)Cc4ccccc4OC" LQD SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)Cc4ccccc4OC" # 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 LQD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R},4~{S})-1-[(2-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LQD "Create component" 2016-10-17 PDBJ LQD "Initial release" 2017-01-25 RCSB #