data_LQ8 # _chem_comp.id LQ8 _chem_comp.name "(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-30 _chem_comp.pdbx_modified_date 2020-05-29 _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 506.547 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LQ8 _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 6SP1 _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 LQ8 C2 C1 C 0 1 N N N 1.498 -1.868 27.372 -3.342 1.760 0.681 C2 LQ8 1 LQ8 C4 C2 C 0 1 N N S 0.430 -0.782 27.358 -2.555 2.289 -0.491 C4 LQ8 2 LQ8 C6 C3 C 0 1 N N N 0.193 -0.257 25.925 -1.986 3.666 -0.143 C6 LQ8 3 LQ8 C7 C4 C 0 1 N N N -0.853 0.860 25.950 -1.188 4.203 -1.332 C7 LQ8 4 LQ8 C8 C5 C 0 1 N N N -2.162 0.308 26.517 -0.040 3.243 -1.652 C8 LQ8 5 LQ8 C12 C6 C 0 1 N N N -1.481 -2.574 27.627 -0.503 1.210 0.389 C12 LQ8 6 LQ8 C15 C7 C 0 1 N N N -2.543 -3.059 29.877 1.328 0.093 1.592 C15 LQ8 7 LQ8 C16 C8 C 0 1 N N N -1.766 -4.047 30.748 2.760 0.437 1.184 C16 LQ8 8 LQ8 C17 C9 C 0 1 Y N N -2.067 -5.463 30.321 3.125 -0.240 -0.111 C17 LQ8 9 LQ8 C18 C10 C 0 1 Y N N -2.549 -5.743 29.045 2.186 -0.706 -1.002 C18 LQ8 10 LQ8 C19 C11 C 0 1 Y N N -2.811 -7.063 28.675 2.592 -1.306 -2.185 C19 LQ8 11 LQ8 C21 C12 C 0 1 Y N N -2.136 -7.828 30.843 4.883 -0.992 -1.583 C21 LQ8 12 LQ8 C24 C13 C 0 1 N N N -2.106 -6.713 33.648 6.785 -0.118 0.116 C24 LQ8 13 LQ8 O26 O1 O 0 1 N N N -1.786 -5.065 35.386 7.499 -0.309 2.417 O26 LQ8 14 LQ8 C27 C14 C 0 1 N N S -2.792 -4.670 27.995 0.704 -0.606 -0.737 C27 LQ8 15 LQ8 C31 C15 C 0 1 N N N -5.011 -2.344 26.732 -1.855 -1.832 1.031 C31 LQ8 16 LQ8 C33 C16 C 0 1 Y N N -5.049 -1.679 25.413 -3.322 -1.748 0.873 C33 LQ8 17 LQ8 C34 C17 C 0 1 Y N N -5.465 -0.429 24.965 -4.387 -1.651 1.754 C34 LQ8 18 LQ8 C35 C18 C 0 1 Y N N -5.360 -0.102 23.616 -5.682 -1.589 1.263 C35 LQ8 19 LQ8 C36 C19 C 0 1 Y N N -4.839 -1.019 22.711 -5.918 -1.623 -0.099 C36 LQ8 20 LQ8 C37 C20 C 0 1 Y N N -4.416 -2.274 23.143 -4.862 -1.720 -0.992 C37 LQ8 21 LQ8 C38 C21 C 0 1 Y N N -4.515 -2.609 24.491 -3.562 -1.782 -0.516 C38 LQ8 22 LQ8 C39 C22 C 0 1 N N N -4.175 -3.805 25.282 -2.233 -1.886 -1.154 C39 LQ8 23 LQ8 O1 O2 O 0 1 N N N 1.567 -2.654 28.290 -4.402 2.442 1.141 O1 LQ8 24 LQ8 O3 O3 O 0 1 N N N 2.400 -1.963 26.379 -3.021 0.719 1.203 O3 LQ8 25 LQ8 C9 C23 C 0 1 N N N -1.946 -0.145 27.966 -0.610 1.866 -2.000 C9 LQ8 26 LQ8 C10 C24 C 0 1 N N R -0.877 -1.241 28.076 -1.408 1.328 -0.810 C10 LQ8 27 LQ8 O13 O4 O 0 1 N N N -1.291 -2.934 26.481 -0.648 1.957 1.334 O13 LQ8 28 LQ8 N14 N1 N 0 1 N N N -2.233 -3.372 28.457 0.466 0.273 0.412 N14 LQ8 29 LQ8 C20 C25 C 0 1 Y N N -2.612 -8.100 29.570 3.934 -1.450 -2.476 C20 LQ8 30 LQ8 C22 C26 C 0 1 Y N N -1.865 -6.517 31.236 4.481 -0.387 -0.403 C22 LQ8 31 LQ8 O23 O5 O 0 1 N N N -1.380 -6.273 32.493 5.414 0.064 0.475 O23 LQ8 32 LQ8 C25 C27 C 0 1 N N N -1.333 -6.336 34.913 7.681 0.449 1.220 C25 LQ8 33 LQ8 C29 C28 C 0 1 N N N -4.287 -4.552 27.655 0.146 -1.999 -0.437 C29 LQ8 34 LQ8 N30 N2 N 0 1 N N N -4.488 -3.577 26.574 -1.295 -1.904 -0.190 N30 LQ8 35 LQ8 O32 O6 O 0 1 N N N -5.389 -1.849 27.775 -1.255 -1.831 2.087 O32 LQ8 36 LQ8 O40 O7 O 0 1 N N N -3.686 -4.818 24.829 -2.023 -1.941 -2.349 O40 LQ8 37 LQ8 H1 H1 H 0 1 N N N 0.826 0.062 27.941 -3.210 2.375 -1.358 H1 LQ8 38 LQ8 H2 H2 H 0 1 N N N -0.166 -1.080 25.289 -2.804 4.350 0.085 H2 LQ8 39 LQ8 H3 H3 H 0 1 N N N 1.137 0.135 25.519 -1.332 3.580 0.725 H3 LQ8 40 LQ8 H4 H4 H 0 1 N N N -0.496 1.685 26.584 -1.842 4.289 -2.200 H4 LQ8 41 LQ8 H5 H5 H 0 1 N N N -1.021 1.230 24.928 -0.782 5.184 -1.085 H5 LQ8 42 LQ8 H6 H6 H 0 1 N N N -2.932 1.093 26.490 0.528 3.625 -2.499 H6 LQ8 43 LQ8 H7 H7 H 0 1 N N N -2.491 -0.549 25.911 0.614 3.157 -0.784 H7 LQ8 44 LQ8 H8 H8 H 0 1 N N N -2.234 -2.029 30.110 1.279 -0.942 1.930 H8 LQ8 45 LQ8 H9 H9 H 0 1 N N N -3.623 -3.168 30.058 1.003 0.758 2.392 H9 LQ8 46 LQ8 H10 H10 H 0 1 N N N -0.688 -3.856 30.641 2.849 1.516 1.062 H10 LQ8 47 LQ8 H11 H11 H 0 1 N N N -2.060 -3.914 31.800 3.444 0.106 1.965 H11 LQ8 48 LQ8 H12 H12 H 0 1 N N N -3.173 -7.278 27.680 1.852 -1.665 -2.885 H12 LQ8 49 LQ8 H13 H13 H 0 1 N N N -1.973 -8.639 31.538 5.934 -1.104 -1.803 H13 LQ8 50 LQ8 H14 H14 H 0 1 N N N -3.094 -6.230 33.665 6.990 -1.181 -0.007 H14 LQ8 51 LQ8 H15 H15 H 0 1 N N N -2.232 -7.805 33.607 6.988 0.403 -0.820 H15 LQ8 52 LQ8 H16 H16 H 0 1 N N N -1.307 -4.830 36.172 8.038 -0.005 3.161 H16 LQ8 53 LQ8 H17 H17 H 0 1 N N N -2.263 -4.968 27.078 0.205 -0.198 -1.616 H17 LQ8 54 LQ8 H18 H18 H 0 1 N N N -5.870 0.288 25.664 -4.209 -1.625 2.819 H18 LQ8 55 LQ8 H19 H19 H 0 1 N N N -5.685 0.869 23.271 -6.513 -1.515 1.949 H19 LQ8 56 LQ8 H20 H20 H 0 1 N N N -4.762 -0.757 21.666 -6.931 -1.574 -0.469 H20 LQ8 57 LQ8 H21 H21 H 0 1 N N N -4.013 -2.984 22.436 -5.052 -1.746 -2.055 H21 LQ8 58 LQ8 H22 H22 H 0 1 N N N 2.296 -3.246 28.146 -4.875 2.063 1.894 H22 LQ8 59 LQ8 H23 H23 H 0 1 N N N -1.628 0.721 28.565 -1.264 1.952 -2.867 H23 LQ8 60 LQ8 H24 H24 H 0 1 N N N -2.896 -0.535 28.361 0.208 1.181 -2.227 H24 LQ8 61 LQ8 H25 H25 H 0 1 N N N -0.631 -1.343 29.143 -1.813 0.347 -1.058 H25 LQ8 62 LQ8 H26 H26 H 0 1 N N N -2.827 -9.117 29.277 4.241 -1.919 -3.399 H26 LQ8 63 LQ8 H27 H27 H 0 1 N N N -1.504 -7.098 35.688 8.723 0.391 0.907 H27 LQ8 64 LQ8 H28 H28 H 0 1 N N N -0.259 -6.280 34.684 7.414 1.490 1.405 H28 LQ8 65 LQ8 H29 H29 H 0 1 N N N -4.838 -4.222 28.548 0.326 -2.654 -1.289 H29 LQ8 66 LQ8 H30 H30 H 0 1 N N N -4.665 -5.534 27.333 0.640 -2.406 0.446 H30 LQ8 67 # # 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 LQ8 C36 C37 DOUB Y N 1 LQ8 C36 C35 SING Y N 2 LQ8 C37 C38 SING Y N 3 LQ8 C35 C34 DOUB Y N 4 LQ8 C38 C39 SING N N 5 LQ8 C38 C33 DOUB Y N 6 LQ8 O40 C39 DOUB N N 7 LQ8 C34 C33 SING Y N 8 LQ8 C39 N30 SING N N 9 LQ8 C33 C31 SING N N 10 LQ8 C6 C7 SING N N 11 LQ8 C6 C4 SING N N 12 LQ8 C7 C8 SING N N 13 LQ8 O3 C2 DOUB N N 14 LQ8 O13 C12 DOUB N N 15 LQ8 C8 C9 SING N N 16 LQ8 N30 C31 SING N N 17 LQ8 N30 C29 SING N N 18 LQ8 C31 O32 DOUB N N 19 LQ8 C4 C2 SING N N 20 LQ8 C4 C10 SING N N 21 LQ8 C2 O1 SING N N 22 LQ8 C12 C10 SING N N 23 LQ8 C12 N14 SING N N 24 LQ8 C29 C27 SING N N 25 LQ8 C9 C10 SING N N 26 LQ8 C27 N14 SING N N 27 LQ8 C27 C18 SING N N 28 LQ8 N14 C15 SING N N 29 LQ8 C19 C18 DOUB Y N 30 LQ8 C19 C20 SING Y N 31 LQ8 C18 C17 SING Y N 32 LQ8 C20 C21 DOUB Y N 33 LQ8 C15 C16 SING N N 34 LQ8 C17 C16 SING N N 35 LQ8 C17 C22 DOUB Y N 36 LQ8 C21 C22 SING Y N 37 LQ8 C22 O23 SING N N 38 LQ8 O23 C24 SING N N 39 LQ8 C24 C25 SING N N 40 LQ8 C25 O26 SING N N 41 LQ8 C4 H1 SING N N 42 LQ8 C6 H2 SING N N 43 LQ8 C6 H3 SING N N 44 LQ8 C7 H4 SING N N 45 LQ8 C7 H5 SING N N 46 LQ8 C8 H6 SING N N 47 LQ8 C8 H7 SING N N 48 LQ8 C15 H8 SING N N 49 LQ8 C15 H9 SING N N 50 LQ8 C16 H10 SING N N 51 LQ8 C16 H11 SING N N 52 LQ8 C19 H12 SING N N 53 LQ8 C21 H13 SING N N 54 LQ8 C24 H14 SING N N 55 LQ8 C24 H15 SING N N 56 LQ8 O26 H16 SING N N 57 LQ8 C27 H17 SING N N 58 LQ8 C34 H18 SING N N 59 LQ8 C35 H19 SING N N 60 LQ8 C36 H20 SING N N 61 LQ8 C37 H21 SING N N 62 LQ8 O1 H22 SING N N 63 LQ8 C9 H23 SING N N 64 LQ8 C9 H24 SING N N 65 LQ8 C10 H25 SING N N 66 LQ8 C20 H26 SING N N 67 LQ8 C25 H27 SING N N 68 LQ8 C25 H28 SING N N 69 LQ8 C29 H29 SING N N 70 LQ8 C29 H30 SING N N 71 # # 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 LQ8 InChI InChI 1.03 "InChI=1S/C28H30N2O7/c31-14-15-37-24-11-5-10-17-18(24)12-13-29(25(32)21-8-3-4-9-22(21)28(35)36)23(17)16-30-26(33)19-6-1-2-7-20(19)27(30)34/h1-2,5-7,10-11,21-23,31H,3-4,8-9,12-16H2,(H,35,36)/t21-,22+,23-/m1/s1" LQ8 InChIKey InChI 1.03 OAFSXLXCZSBCHE-XPWALMASSA-N LQ8 SMILES_CANONICAL CACTVS 3.385 "OCCOc1cccc2[C@@H](CN3C(=O)c4ccccc4C3=O)N(CCc12)C(=O)[C@@H]5CCCC[C@@H]5C(O)=O" LQ8 SMILES CACTVS 3.385 "OCCOc1cccc2[CH](CN3C(=O)c4ccccc4C3=O)N(CCc12)C(=O)[CH]5CCCC[CH]5C(O)=O" LQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)N(C2=O)C[C@@H]3c4cccc(c4CCN3C(=O)[C@@H]5CCCC[C@@H]5C(=O)O)OCCO" LQ8 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)N(C2=O)CC3c4cccc(c4CCN3C(=O)C5CCCCC5C(=O)O)OCCO" # _pdbx_chem_comp_identifier.comp_id LQ8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LQ8 "Create component" 2019-08-30 EBI LQ8 "Initial release" 2020-06-03 RCSB ##