data_L0K # _chem_comp.id L0K _chem_comp.name "~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-09 _chem_comp.pdbx_modified_date 2019-09-20 _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 518.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L0K _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 6S88 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 L0K O3 O1 O 0 1 N N N 167.170 -8.478 36.296 -1.916 0.532 -0.580 O3 L0K 1 L0K C4 C1 C 0 1 N N N 173.083 -7.288 35.144 0.554 5.525 1.711 C4 L0K 2 L0K C5 C2 C 0 1 Y N N 169.859 -9.011 35.352 -0.065 2.123 0.481 C5 L0K 3 L0K O4 O2 O 0 1 N N N 169.201 -13.359 34.408 1.461 -0.451 -2.571 O4 L0K 4 L0K C6 C3 C 0 1 N N N 167.760 -7.692 35.557 -2.161 0.994 0.515 C6 L0K 5 L0K N1 N1 N 0 1 N N N 164.673 -6.382 35.327 -3.837 -0.567 -0.868 N1 L0K 6 L0K C7 C4 C 0 1 N N N 167.029 -6.509 34.966 -3.481 0.698 1.179 C7 L0K 7 L0K C8 C5 C 0 1 N N N 165.844 -6.128 35.812 -4.307 -0.187 0.282 C8 L0K 8 L0K N2 N2 N 0 1 N N N 163.577 -6.045 36.080 -4.553 -1.385 -1.742 N2 L0K 9 L0K C9 C6 C 0 1 Y N N 165.993 -5.473 37.127 -5.640 -0.617 0.706 C9 L0K 10 L0K C10 C7 C 0 1 Y N N 164.838 -5.164 37.884 -6.390 -1.446 -0.160 C10 L0K 11 L0K C11 C8 C 0 1 Y N N 164.953 -4.507 39.107 -7.663 -1.871 0.218 C11 L0K 12 L0K C12 C9 C 0 1 Y N N 166.223 -4.179 39.590 -8.178 -1.477 1.433 C12 L0K 13 L0K N3 N3 N 0 1 N N N 168.235 -12.859 36.619 3.540 -0.467 -1.242 N3 L0K 14 L0K C13 C10 C 0 1 Y N N 167.350 -4.473 38.851 -7.443 -0.662 2.284 C13 L0K 15 L0K C14 C11 C 0 1 Y N N 167.248 -5.095 37.611 -6.183 -0.230 1.932 C14 L0K 16 L0K C15 C12 C 0 1 N N N 163.531 -5.482 37.322 -5.790 -1.834 -1.442 C15 L0K 17 L0K S S1 S 0 1 N N N 169.566 -12.993 35.735 2.481 0.438 -2.136 S L0K 18 L0K O O3 O 0 1 N N N 170.491 -13.788 36.467 3.269 1.213 -3.029 O L0K 19 L0K C26 C13 C 0 1 N N N 168.417 -12.552 38.056 3.110 -1.721 -0.602 C26 L0K 20 L0K C25 C14 C 0 1 N N N 167.362 -11.573 38.594 3.357 -1.588 0.899 C25 L0K 21 L0K C24 C15 C 0 1 Y N N 165.957 -12.105 38.808 4.769 -1.953 1.281 C24 L0K 22 L0K C23 C16 C 0 1 Y N N 165.363 -11.928 40.073 4.943 -2.492 2.554 C23 L0K 23 L0K C22 C17 C 0 1 Y N N 164.078 -12.390 40.327 6.197 -2.827 3.016 C22 L0K 24 L0K C21 C18 C 0 1 Y N N 163.357 -13.020 39.326 7.302 -2.622 2.211 C21 L0K 25 L0K C20 C19 C 0 1 Y N N 163.921 -13.198 38.067 7.134 -2.102 0.945 C20 L0K 26 L0K C19 C20 C 0 1 Y N N 165.221 -12.752 37.791 5.866 -1.785 0.470 C19 L0K 27 L0K C18 C21 C 0 1 N N N 165.767 -12.922 36.395 5.766 -1.318 -0.956 C18 L0K 28 L0K C17 C22 C 0 1 N N N 167.066 -13.701 36.316 4.931 -0.045 -1.071 C17 L0K 29 L0K C C23 C 0 1 Y N N 170.222 -11.359 35.674 1.710 1.578 -1.036 C L0K 30 L0K C16 C24 C 0 1 Y N N 169.343 -10.294 35.517 0.543 1.227 -0.386 C16 L0K 31 L0K C3 C25 C 0 1 Y N N 171.262 -8.839 35.376 0.505 3.376 0.693 C3 L0K 32 L0K O1 O4 O 0 1 N N N 171.670 -7.563 35.138 -0.086 4.259 1.542 O1 L0K 33 L0K C2 C26 C 0 1 Y N N 172.117 -9.916 35.562 1.676 3.721 0.038 C2 L0K 34 L0K C1 C27 C 0 1 Y N N 171.591 -11.183 35.723 2.276 2.822 -0.824 C1 L0K 35 L0K N N4 N 0 1 N N N 169.048 -7.852 35.158 -1.253 1.772 1.136 N L0K 36 L0K O2 O5 O 0 1 N N N 162.458 -5.275 37.902 -6.398 -2.546 -2.222 O2 L0K 37 L0K H1 H1 H 0 1 N N N 173.250 -6.221 34.937 -0.019 6.132 2.411 H1 L0K 38 L0K H2 H2 H 0 1 N N N 173.501 -7.541 36.129 1.561 5.374 2.100 H2 L0K 39 L0K H3 H3 H 0 1 N N N 173.577 -7.893 34.370 0.610 6.036 0.749 H3 L0K 40 L0K H4 H4 H 0 1 N N N 167.718 -5.654 34.907 -3.304 0.190 2.127 H4 L0K 41 L0K H5 H5 H 0 1 N N N 166.680 -6.770 33.956 -4.014 1.631 1.360 H5 L0K 42 L0K H6 H6 H 0 1 N N N 162.690 -6.239 35.661 -4.152 -1.638 -2.588 H6 L0K 43 L0K H7 H7 H 0 1 N N N 164.070 -4.254 39.676 -8.242 -2.504 -0.438 H7 L0K 44 L0K H8 H8 H 0 1 N N N 166.323 -3.692 40.549 -9.164 -1.804 1.727 H8 L0K 45 L0K H9 H9 H 0 1 N N N 168.324 -4.217 39.240 -7.864 -0.363 3.233 H9 L0K 46 L0K H10 H10 H 0 1 N N N 168.135 -5.285 37.025 -5.619 0.403 2.601 H10 L0K 47 L0K H11 H11 H 0 1 N N N 168.350 -13.490 38.627 2.048 -1.885 -0.788 H11 L0K 48 L0K H12 H12 H 0 1 N N N 169.413 -12.107 38.197 3.688 -2.556 -0.999 H12 L0K 49 L0K H13 H13 H 0 1 N N N 167.724 -11.199 39.563 3.166 -0.558 1.198 H13 L0K 50 L0K H14 H14 H 0 1 N N N 167.293 -10.738 37.881 2.667 -2.243 1.431 H14 L0K 51 L0K H15 H15 H 0 1 N N N 165.914 -11.427 40.855 4.083 -2.649 3.187 H15 L0K 52 L0K H16 H16 H 0 1 N N N 163.641 -12.258 41.306 6.316 -3.247 4.003 H16 L0K 53 L0K H17 H17 H 0 1 N N N 162.356 -13.373 39.523 8.290 -2.867 2.571 H17 L0K 54 L0K H18 H18 H 0 1 N N N 163.350 -13.686 37.292 7.996 -1.939 0.316 H18 L0K 55 L0K H19 H19 H 0 1 N N N 165.940 -11.922 35.970 6.768 -1.122 -1.338 H19 L0K 56 L0K H20 H20 H 0 1 N N N 165.013 -13.451 35.794 5.302 -2.101 -1.556 H20 L0K 57 L0K H21 H21 H 0 1 N N N 167.028 -14.529 37.039 5.255 0.538 -1.934 H21 L0K 58 L0K H22 H22 H 0 1 N N N 167.175 -14.107 35.300 5.026 0.548 -0.162 H22 L0K 59 L0K H23 H23 H 0 1 N N N 168.276 -10.459 35.523 0.103 0.254 -0.552 H23 L0K 60 L0K H24 H24 H 0 1 N N N 173.186 -9.765 35.581 2.120 4.692 0.201 H24 L0K 61 L0K H25 H25 H 0 1 N N N 172.244 -12.028 35.886 3.189 3.092 -1.334 H25 L0K 62 L0K H26 H26 H 0 1 N N N 169.471 -7.081 34.681 -1.421 2.088 2.038 H26 L0K 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 L0K O4 S DOUB N N 1 L0K C7 C6 SING N N 2 L0K C7 C8 SING N N 3 L0K O1 C4 SING N N 4 L0K O1 C3 SING N N 5 L0K N C5 SING N N 6 L0K N C6 SING N N 7 L0K N1 C8 DOUB N N 8 L0K N1 N2 SING N N 9 L0K C5 C3 DOUB Y N 10 L0K C5 C16 SING Y N 11 L0K C3 C2 SING Y N 12 L0K C16 C DOUB Y N 13 L0K C6 O3 DOUB N N 14 L0K C2 C1 DOUB Y N 15 L0K C C1 SING Y N 16 L0K C S SING N N 17 L0K S O DOUB N N 18 L0K S N3 SING N N 19 L0K C8 C9 SING N N 20 L0K N2 C15 SING N N 21 L0K C17 C18 SING N N 22 L0K C17 N3 SING N N 23 L0K C18 C19 SING N N 24 L0K N3 C26 SING N N 25 L0K C9 C14 DOUB Y N 26 L0K C9 C10 SING Y N 27 L0K C15 C10 SING N N 28 L0K C15 O2 DOUB N N 29 L0K C14 C13 SING Y N 30 L0K C19 C20 DOUB Y N 31 L0K C19 C24 SING Y N 32 L0K C10 C11 DOUB Y N 33 L0K C26 C25 SING N N 34 L0K C20 C21 SING Y N 35 L0K C25 C24 SING N N 36 L0K C24 C23 DOUB Y N 37 L0K C13 C12 DOUB Y N 38 L0K C11 C12 SING Y N 39 L0K C21 C22 DOUB Y N 40 L0K C23 C22 SING Y N 41 L0K C4 H1 SING N N 42 L0K C4 H2 SING N N 43 L0K C4 H3 SING N N 44 L0K C7 H4 SING N N 45 L0K C7 H5 SING N N 46 L0K N2 H6 SING N N 47 L0K C11 H7 SING N N 48 L0K C12 H8 SING N N 49 L0K C13 H9 SING N N 50 L0K C14 H10 SING N N 51 L0K C26 H11 SING N N 52 L0K C26 H12 SING N N 53 L0K C25 H13 SING N N 54 L0K C25 H14 SING N N 55 L0K C23 H15 SING N N 56 L0K C22 H16 SING N N 57 L0K C21 H17 SING N N 58 L0K C20 H18 SING N N 59 L0K C18 H19 SING N N 60 L0K C18 H20 SING N N 61 L0K C17 H21 SING N N 62 L0K C17 H22 SING N N 63 L0K C16 H23 SING N N 64 L0K C2 H24 SING N N 65 L0K C1 H25 SING N N 66 L0K N H26 SING N N 67 # # 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 L0K InChI InChI 1.03 "InChI=1S/C27H26N4O5S/c1-36-25-11-10-20(37(34,35)31-14-12-18-6-2-3-7-19(18)13-15-31)16-24(25)28-26(32)17-23-21-8-4-5-9-22(21)27(33)30-29-23/h2-11,16H,12-15,17H2,1H3,(H,28,32)(H,30,33)" L0K InChIKey InChI 1.03 QNCBSZJYYJGVGP-UHFFFAOYSA-N L0K SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5CC4" L0K SMILES CACTVS 3.385 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5CC4" L0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5ccccc5CC4" L0K SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5ccccc5CC4" # _pdbx_chem_comp_identifier.comp_id L0K _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 "~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L0K "Create component" 2019-07-09 PDBE L0K "Initial release" 2019-09-25 RCSB ##