data_LQE # _chem_comp.id LQE _chem_comp.name "(3R,4aS,10aS)-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H29 N O2" _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 351.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LQE _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 5H17 _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 LQE C1 C1 C 0 1 Y N N 3.099 13.411 10.624 -3.754 0.195 0.115 C1 LQE 1 LQE C2 C2 C 0 1 Y N N 1.802 13.250 11.174 -3.605 -1.117 0.503 C2 LQE 2 LQE C3 C3 C 0 1 N N N 4.312 13.630 11.554 -2.598 1.036 -0.348 C3 LQE 3 LQE C11 C4 C 0 1 Y N N 0.884 12.923 8.937 -5.969 -1.266 0.932 C11 LQE 4 LQE C12 C5 C 0 1 N N N 5.209 13.958 13.948 -0.143 1.174 -0.658 C12 LQE 5 LQE C13 C6 C 0 1 N N N 4.935 14.148 7.482 -6.490 2.620 -0.189 C13 LQE 6 LQE C15 C7 C 0 1 N N R 4.867 14.686 15.284 1.203 0.500 -0.390 C15 LQE 7 LQE C16 C8 C 0 1 N N N 3.593 14.066 15.889 1.125 -0.956 -0.860 C16 LQE 8 LQE C17 C9 C 0 1 N N N 1.138 14.180 15.617 0.070 -3.082 -0.396 C17 LQE 9 LQE C18 C10 C 0 1 N N N 6.083 14.885 16.225 2.305 1.231 -1.160 C18 LQE 10 LQE C19 C11 C 0 1 Y N N 6.334 16.402 16.079 3.644 0.642 -0.798 C19 LQE 11 LQE C20 C12 C 0 1 Y N N 7.208 16.856 15.080 4.359 1.156 0.266 C20 LQE 12 LQE C21 C13 C 0 1 Y N N 5.542 17.342 16.775 4.154 -0.415 -1.529 C21 LQE 13 LQE C22 C14 C 0 1 Y N N 7.395 18.229 14.830 5.592 0.614 0.599 C22 LQE 14 LQE C23 C15 C 0 1 Y N N 5.670 18.714 16.504 5.383 -0.957 -1.199 C23 LQE 15 LQE C24 C16 C 0 1 Y N N 6.618 19.160 15.564 6.104 -0.443 -0.139 C24 LQE 16 LQE C26 C17 C 0 1 N N N 9.297 17.769 13.214 7.559 0.511 1.930 C26 LQE 17 LQE C4 C18 C 0 1 Y N N 3.292 13.312 9.219 -5.018 0.781 0.140 C4 LQE 18 LQE C5 C19 C 0 1 N N N 1.494 13.376 12.676 -2.270 -1.808 0.512 C5 LQE 19 LQE C6 C20 C 0 1 Y N N 0.702 13.023 10.325 -4.716 -1.846 0.909 C6 LQE 20 LQE C7 C21 C 0 1 N N S 3.988 14.146 12.988 -1.260 0.420 0.071 C7 LQE 21 LQE C8 C22 C 0 1 Y N N 2.173 13.045 8.392 -6.123 0.052 0.546 C8 LQE 22 LQE O9 O1 O 0 1 N N N 4.589 13.421 8.675 -5.168 2.079 -0.237 O9 LQE 23 LQE C10 C23 C 0 1 N N S 2.715 13.500 13.646 -1.253 -1.054 -0.350 C10 LQE 24 LQE N14 N1 N 0 1 N N N 2.465 14.243 14.937 0.072 -1.642 -0.106 N14 LQE 25 LQE O25 O2 O 0 1 N N N 8.337 18.634 13.857 6.298 1.118 1.645 O25 LQE 26 LQE H1 H1 H 0 1 N N N 4.838 12.669 11.653 -2.628 1.118 -1.434 H1 LQE 27 LQE H2 H2 H 0 1 N N N 4.976 14.364 11.074 -2.684 2.032 0.087 H2 LQE 28 LQE H3 H3 H 0 1 N N N 0.036 12.753 8.290 -6.826 -1.841 1.248 H3 LQE 29 LQE H4 H4 H 0 1 N N N 5.379 12.887 14.136 -0.110 2.204 -0.302 H4 LQE 30 LQE H5 H5 H 0 1 N N N 6.111 14.399 13.500 -0.344 1.168 -1.729 H5 LQE 31 LQE H6 H6 H 0 1 N N N 6.016 14.059 7.298 -6.867 2.566 0.832 H6 LQE 32 LQE H7 H7 H 0 1 N N N 4.383 13.733 6.626 -6.468 3.660 -0.514 H7 LQE 33 LQE H8 H8 H 0 1 N N N 4.671 15.208 7.609 -7.141 2.047 -0.848 H8 LQE 34 LQE H9 H9 H 0 1 N N N 4.573 15.702 14.983 1.419 0.529 0.678 H9 LQE 35 LQE H10 H10 H 0 1 N N N 3.355 14.567 16.839 0.891 -0.984 -1.924 H10 LQE 36 LQE H11 H11 H 0 1 N N N 3.756 12.994 16.071 2.082 -1.447 -0.684 H11 LQE 37 LQE H12 H12 H 0 1 N N N 1.166 14.786 16.534 -0.196 -3.242 -1.441 H12 LQE 38 LQE H13 H13 H 0 1 N N N 0.362 14.571 14.943 1.062 -3.492 -0.207 H13 LQE 39 LQE H14 H14 H 0 1 N N N 0.907 13.136 15.875 -0.657 -3.581 0.244 H14 LQE 40 LQE H15 H15 H 0 1 N N N 5.837 14.616 17.263 2.136 1.118 -2.230 H15 LQE 41 LQE H16 H16 H 0 1 N N N 6.952 14.299 15.890 2.290 2.289 -0.899 H16 LQE 42 LQE H17 H17 H 0 1 N N N 7.751 16.134 14.488 3.959 1.980 0.839 H17 LQE 43 LQE H18 H18 H 0 1 N N N 4.835 17.004 17.518 3.592 -0.818 -2.358 H18 LQE 44 LQE H19 H19 H 0 1 N N N 5.041 19.427 17.017 5.779 -1.784 -1.771 H19 LQE 45 LQE H20 H20 H 0 1 N N N 6.754 20.219 15.401 7.064 -0.867 0.118 H20 LQE 46 LQE H21 H21 H 0 1 N N N 9.899 18.353 12.503 8.016 1.007 2.786 H21 LQE 47 LQE H22 H22 H 0 1 N N N 9.956 17.324 13.974 7.411 -0.545 2.158 H22 LQE 48 LQE H23 H23 H 0 1 N N N 8.767 16.970 12.675 8.213 0.607 1.063 H23 LQE 49 LQE H24 H24 H 0 1 N N N 0.870 14.272 12.812 -1.901 -1.861 1.536 H24 LQE 50 LQE H25 H25 H 0 1 N N N 0.924 12.483 12.973 -2.389 -2.819 0.122 H25 LQE 51 LQE H26 H26 H 0 1 N N N -0.288 12.925 10.745 -4.599 -2.876 1.211 H26 LQE 52 LQE H27 H27 H 0 1 N N N 3.799 15.227 12.911 -1.135 0.500 1.151 H27 LQE 53 LQE H28 H28 H 0 1 N N N 2.313 12.934 7.327 -7.100 0.511 0.563 H28 LQE 54 LQE H29 H29 H 0 1 N N N 2.998 12.473 13.918 -1.520 -1.141 -1.403 H29 LQE 55 # 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 LQE C13 O9 SING N N 1 LQE C8 C11 DOUB Y N 2 LQE C8 C4 SING Y N 3 LQE O9 C4 SING N N 4 LQE C11 C6 SING Y N 5 LQE C4 C1 DOUB Y N 6 LQE C6 C2 DOUB Y N 7 LQE C1 C2 SING Y N 8 LQE C1 C3 SING N N 9 LQE C2 C5 SING N N 10 LQE C3 C7 SING N N 11 LQE C5 C10 SING N N 12 LQE C7 C10 SING N N 13 LQE C7 C12 SING N N 14 LQE C26 O25 SING N N 15 LQE C10 N14 SING N N 16 LQE O25 C22 SING N N 17 LQE C12 C15 SING N N 18 LQE C22 C20 DOUB Y N 19 LQE C22 C24 SING Y N 20 LQE N14 C17 SING N N 21 LQE N14 C16 SING N N 22 LQE C20 C19 SING Y N 23 LQE C15 C16 SING N N 24 LQE C15 C18 SING N N 25 LQE C24 C23 DOUB Y N 26 LQE C19 C18 SING N N 27 LQE C19 C21 DOUB Y N 28 LQE C23 C21 SING Y N 29 LQE C3 H1 SING N N 30 LQE C3 H2 SING N N 31 LQE C11 H3 SING N N 32 LQE C12 H4 SING N N 33 LQE C12 H5 SING N N 34 LQE C13 H6 SING N N 35 LQE C13 H7 SING N N 36 LQE C13 H8 SING N N 37 LQE C15 H9 SING N N 38 LQE C16 H10 SING N N 39 LQE C16 H11 SING N N 40 LQE C17 H12 SING N N 41 LQE C17 H13 SING N N 42 LQE C17 H14 SING N N 43 LQE C18 H15 SING N N 44 LQE C18 H16 SING N N 45 LQE C20 H17 SING N N 46 LQE C21 H18 SING N N 47 LQE C23 H19 SING N N 48 LQE C24 H20 SING N N 49 LQE C26 H21 SING N N 50 LQE C26 H22 SING N N 51 LQE C26 H23 SING N N 52 LQE C5 H24 SING N N 53 LQE C5 H25 SING N N 54 LQE C6 H26 SING N N 55 LQE C7 H27 SING N N 56 LQE C8 H28 SING N N 57 LQE C10 H29 SING N N 58 # 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 LQE InChI InChI 1.03 "InChI=1S/C23H29NO2/c1-24-15-17(10-16-6-4-8-20(12-16)25-2)11-19-13-21-18(14-22(19)24)7-5-9-23(21)26-3/h4-9,12,17,19,22H,10-11,13-15H2,1-3H3/t17-,19-,22-/m0/s1" LQE InChIKey InChI 1.03 QZUPQRHYHMMHGC-JLMWRMLUSA-N LQE SMILES_CANONICAL CACTVS 3.385 "COc1cccc(C[C@H]2C[C@H]3Cc4c(C[C@@H]3N(C)C2)cccc4OC)c1" LQE SMILES CACTVS 3.385 "COc1cccc(C[CH]2C[CH]3Cc4c(C[CH]3N(C)C2)cccc4OC)c1" LQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C[C@H](C[C@@H]2[C@@H]1Cc3cccc(c3C2)OC)Cc4cccc(c4)OC" LQE SMILES "OpenEye OEToolkits" 2.0.6 "CN1CC(CC2C1Cc3cccc(c3C2)OC)Cc4cccc(c4)OC" # 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 LQE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R},4~{a}~{S},10~{a}~{S})-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4~{a},5,10,10~{a}-hexahydro-2~{H}-benzo[g]quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LQE "Create component" 2016-10-17 PDBJ LQE "Initial release" 2017-01-25 RCSB #