data_LQK # _chem_comp.id LQK _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]cyclobutane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 N3 O6" _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 477.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LQK _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 6SP4 _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 LQK C2 C1 C 0 1 N N N 33.011 4.156 25.329 0.938 -3.795 -1.204 C2 LQK 1 LQK C4 C2 C 0 1 N N S 33.865 5.077 26.154 1.402 -3.651 0.222 C4 LQK 2 LQK C6 C3 C 0 1 N N N 34.187 4.584 27.574 2.859 -3.175 0.351 C6 LQK 3 LQK C7 C4 C 0 1 N N N 35.529 5.320 27.390 2.386 -2.296 1.521 C7 LQK 4 LQK C8 C5 C 0 1 N N R 35.384 5.059 25.874 0.992 -2.318 0.871 C8 LQK 5 LQK C15 C6 C 0 1 Y N N 35.548 2.340 21.750 -2.806 0.440 -0.179 C15 LQK 6 LQK C16 C7 C 0 1 Y N N 36.400 1.628 22.567 -1.878 1.043 -0.997 C16 LQK 7 LQK C17 C8 C 0 1 Y N N 36.672 0.291 22.306 -2.299 1.876 -2.025 C17 LQK 8 LQK C18 C9 C 0 1 Y N N 36.105 -0.340 21.218 -3.642 2.115 -2.231 C18 LQK 9 LQK C19 C10 C 0 1 Y N N 35.259 0.358 20.384 -4.579 1.519 -1.408 C19 LQK 10 LQK C23 C11 C 0 1 N N N 33.181 2.709 17.664 -7.340 -0.358 1.163 C23 LQK 11 LQK C27 C12 C 0 1 N N N 38.561 2.430 23.615 0.237 2.123 -0.281 C27 LQK 12 LQK C31 C13 C 0 1 Y N N 39.711 4.602 26.399 3.932 1.737 -0.231 C31 LQK 13 LQK C32 C14 C 0 1 Y N N 39.997 5.738 27.125 5.255 1.739 -0.641 C32 LQK 14 LQK C33 C15 C 0 1 Y N N 40.521 5.645 28.402 6.248 1.345 0.243 C33 LQK 15 LQK C34 C16 C 0 1 Y N N 40.757 4.395 28.954 5.926 0.952 1.529 C34 LQK 16 LQK C35 C17 C 0 1 Y N N 40.470 3.238 28.233 4.606 0.945 1.952 C35 LQK 17 LQK C36 C18 C 0 1 Y N N 39.946 3.332 26.950 3.603 1.336 1.079 C36 LQK 18 LQK C37 C19 C 0 1 N N N 39.527 2.362 25.919 2.133 1.451 1.181 C37 LQK 19 LQK N1 N1 N 0 1 N N N 32.163 4.698 24.450 -0.333 -4.160 -1.466 N1 LQK 20 LQK O3 O1 O 0 1 N N N 33.055 2.952 25.452 1.707 -3.578 -2.117 O3 LQK 21 LQK C10 C20 C 0 1 N N N 36.033 3.767 25.424 0.771 -1.206 -0.121 C10 LQK 22 LQK O11 O2 O 0 1 N N N 36.270 2.920 26.264 1.427 -1.164 -1.141 O11 LQK 23 LQK N12 N2 N 0 1 N N N 36.387 3.513 24.137 -0.155 -0.258 0.124 N12 LQK 24 LQK C13 C21 C 0 1 N N N 36.179 4.447 23.001 -0.967 -0.280 1.352 C13 LQK 25 LQK C14 C22 C 0 1 N N N 35.228 3.791 22.009 -2.426 -0.486 0.946 C14 LQK 26 LQK C20 C23 C 0 1 Y N N 34.963 1.702 20.641 -4.163 0.681 -0.388 C20 LQK 27 LQK O21 O3 O 0 1 N N N 34.143 2.427 19.833 -5.085 0.094 0.421 O21 LQK 28 LQK C22 C24 C 0 1 N N N 33.189 1.863 18.925 -6.459 0.388 0.159 C22 LQK 29 LQK O24 O4 O 0 1 N N N 31.928 2.437 17.003 -7.091 0.142 2.478 O24 LQK 30 LQK C25 C25 C 0 1 N N S 37.047 2.229 23.792 -0.394 0.838 -0.821 C25 LQK 31 LQK N28 N3 N 0 1 N N N 39.080 3.044 24.845 1.655 1.890 0.003 N28 LQK 32 LQK C29 C26 C 0 1 N N N 39.164 4.374 25.062 2.649 2.077 -0.884 C29 LQK 33 LQK O30 O5 O 0 1 N N N 38.843 5.267 24.314 2.516 2.461 -2.028 O30 LQK 34 LQK O38 O6 O 0 1 N N N 39.580 1.154 26.041 1.468 1.192 2.164 O38 LQK 35 LQK H1 H1 H 0 1 N N N 33.472 6.104 26.164 1.172 -4.524 0.832 H1 LQK 36 LQK H2 H2 H 0 1 N N N 33.539 4.986 28.366 3.551 -3.963 0.648 H2 LQK 37 LQK H3 H3 H 0 1 N N N 34.264 3.492 27.683 3.210 -2.605 -0.510 H3 LQK 38 LQK H4 H4 H 0 1 N N N 36.392 4.826 27.860 2.425 -2.799 2.487 H4 LQK 39 LQK H5 H5 H 0 1 N N N 35.513 6.382 27.677 2.845 -1.308 1.539 H5 LQK 40 LQK H6 H6 H 0 1 N N N 35.704 5.923 25.273 0.177 -2.414 1.589 H6 LQK 41 LQK H7 H7 H 0 1 N N N 37.333 -0.259 22.960 -1.568 2.343 -2.669 H7 LQK 42 LQK H8 H8 H 0 1 N N N 36.324 -1.379 21.020 -3.960 2.765 -3.032 H8 LQK 43 LQK H9 H9 H 0 1 N N N 34.822 -0.134 19.528 -5.632 1.702 -1.564 H9 LQK 44 LQK H10 H10 H 0 1 N N N 34.023 2.431 17.013 -8.389 -0.206 0.909 H10 LQK 45 LQK H11 H11 H 0 1 N N N 33.253 3.776 17.921 -7.109 -1.423 1.129 H11 LQK 46 LQK H12 H12 H 0 1 N N N 39.050 1.459 23.446 0.140 2.915 -1.023 H12 LQK 47 LQK H13 H13 H 0 1 N N N 38.753 3.091 22.757 -0.273 2.421 0.636 H13 LQK 48 LQK H14 H14 H 0 1 N N N 39.810 6.710 26.693 5.513 2.045 -1.644 H14 LQK 49 LQK H15 H15 H 0 1 N N N 40.745 6.539 28.965 7.280 1.346 -0.075 H15 LQK 50 LQK H16 H16 H 0 1 N N N 41.166 4.318 29.950 6.709 0.647 2.208 H16 LQK 51 LQK H17 H17 H 0 1 N N N 40.655 2.268 28.671 4.361 0.635 2.957 H17 LQK 52 LQK H18 H18 H 0 1 N N N 31.570 4.110 23.899 -0.633 -4.249 -2.384 H18 LQK 53 LQK H19 H19 H 0 1 N N N 32.121 5.691 24.343 -0.948 -4.334 -0.736 H19 LQK 54 LQK H20 H20 H 0 1 N N N 37.141 4.656 22.511 -0.644 -1.099 1.993 H20 LQK 55 LQK H21 H21 H 0 1 N N N 35.742 5.388 23.368 -0.861 0.667 1.881 H21 LQK 56 LQK H22 H22 H 0 1 N N N 35.285 4.337 21.056 -3.068 -0.289 1.804 H22 LQK 57 LQK H23 H23 H 0 1 N N N 34.205 3.858 22.409 -2.566 -1.518 0.623 H23 LQK 58 LQK H24 H24 H 0 1 N N N 32.189 1.868 19.384 -6.712 0.070 -0.853 H24 LQK 59 LQK H25 H25 H 0 1 N N N 33.474 0.830 18.679 -6.626 1.460 0.255 H25 LQK 60 LQK H26 H26 H 0 1 N N N 31.875 2.946 16.203 -7.616 -0.286 3.168 H26 LQK 61 LQK H27 H27 H 0 1 N N N 36.900 1.531 24.629 0.055 0.591 -1.783 H27 LQK 62 # # 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 LQK O24 C23 SING N N 1 LQK C23 C22 SING N N 2 LQK C22 O21 SING N N 3 LQK O21 C20 SING N N 4 LQK C19 C20 DOUB Y N 5 LQK C19 C18 SING Y N 6 LQK C20 C15 SING Y N 7 LQK C18 C17 DOUB Y N 8 LQK C15 C14 SING N N 9 LQK C15 C16 DOUB Y N 10 LQK C14 C13 SING N N 11 LQK C17 C16 SING Y N 12 LQK C16 C25 SING N N 13 LQK C13 N12 SING N N 14 LQK C27 C25 SING N N 15 LQK C27 N28 SING N N 16 LQK C25 N12 SING N N 17 LQK N12 C10 SING N N 18 LQK O30 C29 DOUB N N 19 LQK N1 C2 SING N N 20 LQK N28 C29 SING N N 21 LQK N28 C37 SING N N 22 LQK C29 C31 SING N N 23 LQK C2 O3 DOUB N N 24 LQK C2 C4 SING N N 25 LQK C10 C8 SING N N 26 LQK C10 O11 DOUB N N 27 LQK C8 C4 SING N N 28 LQK C8 C7 SING N N 29 LQK C37 O38 DOUB N N 30 LQK C37 C36 SING N N 31 LQK C4 C6 SING N N 32 LQK C31 C36 DOUB Y N 33 LQK C31 C32 SING Y N 34 LQK C36 C35 SING Y N 35 LQK C32 C33 DOUB Y N 36 LQK C7 C6 SING N N 37 LQK C35 C34 DOUB Y N 38 LQK C33 C34 SING Y N 39 LQK C4 H1 SING N N 40 LQK C6 H2 SING N N 41 LQK C6 H3 SING N N 42 LQK C7 H4 SING N N 43 LQK C7 H5 SING N N 44 LQK C8 H6 SING N N 45 LQK C17 H7 SING N N 46 LQK C18 H8 SING N N 47 LQK C19 H9 SING N N 48 LQK C23 H10 SING N N 49 LQK C23 H11 SING N N 50 LQK C27 H12 SING N N 51 LQK C27 H13 SING N N 52 LQK C32 H14 SING N N 53 LQK C33 H15 SING N N 54 LQK C34 H16 SING N N 55 LQK C35 H17 SING N N 56 LQK N1 H18 SING N N 57 LQK N1 H19 SING N N 58 LQK C13 H20 SING N N 59 LQK C13 H21 SING N N 60 LQK C14 H22 SING N N 61 LQK C14 H23 SING N N 62 LQK C22 H24 SING N N 63 LQK C22 H25 SING N N 64 LQK O24 H26 SING N N 65 LQK C25 H27 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 LQK InChI InChI 1.03 "InChI=1S/C26H27N3O6/c27-23(31)17-8-9-20(17)24(32)28-11-10-16-15(6-3-7-22(16)35-13-12-30)21(28)14-29-25(33)18-4-1-2-5-19(18)26(29)34/h1-7,17,20-21,30H,8-14H2,(H2,27,31)/t17-,20+,21+/m0/s1" LQK InChIKey InChI 1.03 XWMQKSXJPOIISN-IOMROCGXSA-N LQK SMILES_CANONICAL CACTVS 3.385 "NC(=O)[C@H]1CC[C@H]1C(=O)N2CCc3c(OCCO)cccc3[C@H]2CN4C(=O)c5ccccc5C4=O" LQK SMILES CACTVS 3.385 "NC(=O)[CH]1CC[CH]1C(=O)N2CCc3c(OCCO)cccc3[CH]2CN4C(=O)c5ccccc5C4=O" LQK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)N(C2=O)C[C@@H]3c4cccc(c4CCN3C(=O)[C@@H]5CC[C@@H]5C(=O)N)OCCO" LQK SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)N(C2=O)CC3c4cccc(c4CCN3C(=O)C5CCC5C(=O)N)OCCO" # _pdbx_chem_comp_identifier.comp_id LQK _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]cyclobutane-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LQK "Create component" 2019-08-30 EBI LQK "Initial release" 2020-06-03 RCSB ##