data_LLN # _chem_comp.id LLN _chem_comp.name "(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H38 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-21 _chem_comp.pdbx_modified_date 2017-10-27 _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 510.625 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLN _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 5H2R _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 LLN C1 C1 C 0 1 N N N 27.661 -15.217 10.225 4.298 3.686 -0.378 C1 LLN 1 LLN C2 C2 C 0 1 Y N N 28.895 -13.183 10.738 2.569 2.057 -0.292 C2 LLN 2 LLN C3 C3 C 0 1 Y N N 30.115 -13.696 10.299 1.691 3.090 0.003 C3 LLN 3 LLN O1 O1 O 0 1 N N N 27.692 -13.852 10.686 3.888 2.322 -0.487 O1 LLN 4 LLN O2 O2 O 0 1 N N N 27.652 -11.489 11.810 2.965 -0.263 -0.674 O2 LLN 5 LLN O3 O3 O 0 1 N N N 24.675 -12.286 14.229 3.537 -4.264 1.228 O3 LLN 6 LLN C11 C4 C 0 1 N N N 27.043 -11.135 16.557 6.326 -2.229 1.472 C11 LLN 7 LLN C12 C5 C 0 1 N N N 25.575 -11.733 14.850 4.426 -3.448 1.078 C12 LLN 8 LLN C13 C6 C 0 1 N N N 32.408 -10.753 10.924 -1.551 1.230 0.335 C13 LLN 9 LLN C14 C7 C 0 1 N N N 33.069 -7.293 11.633 -3.943 -1.473 -0.165 C14 LLN 10 LLN C15 C8 C 0 1 N N N 32.514 -6.604 10.338 -3.774 -1.425 -1.660 C15 LLN 11 LLN C16 C9 C 0 1 N N N 32.001 -5.159 10.443 -4.956 -2.072 -2.407 C16 LLN 12 LLN C17 C10 C 0 1 N N N 30.599 -4.998 11.016 -5.436 -3.379 -1.747 C17 LLN 13 LLN C18 C11 C 0 1 N N N 30.374 -5.380 12.481 -4.295 -4.246 -1.289 C18 LLN 14 LLN C19 C12 C 0 1 N N N 30.842 -6.763 12.971 -4.010 -3.938 0.195 C19 LLN 15 LLN C20 C13 C 0 1 N N N 32.360 -7.000 13.002 -3.221 -2.727 0.369 C20 LLN 16 LLN C21 C14 C 0 1 N N N 34.658 -9.157 11.345 -4.126 0.558 1.180 C21 LLN 17 LLN C22 C15 C 0 1 N N R 34.837 -10.652 11.145 -3.498 1.821 1.706 C22 LLN 18 LLN C23 C16 C 0 1 N N N 36.209 -10.996 10.546 -4.535 2.879 2.036 C23 LLN 19 LLN C24 C17 C 0 1 N N N 36.243 -10.796 9.054 -5.069 3.526 0.794 C24 LLN 20 LLN C25 C18 C 0 1 N N N 35.163 -10.814 8.275 -4.506 3.428 -0.366 C25 LLN 21 LLN C26 C19 C 0 1 N N N 33.762 -10.752 8.831 -3.298 2.660 -0.633 C26 LLN 22 LLN C27 C20 C 0 1 N N S 33.694 -11.245 10.290 -2.519 2.356 0.652 C27 LLN 23 LLN O4 O4 O 0 1 N N N 35.598 -8.385 11.322 -5.286 0.294 1.413 O4 LLN 24 LLN N3 N1 N 0 1 N N N 33.369 -8.727 11.459 -3.357 -0.274 0.439 N3 LLN 25 LLN N2 N2 N 0 1 N N N 32.272 -9.576 11.429 -1.999 0.016 0.252 N2 LLN 26 LLN C5 C21 C 0 1 Y N N 31.203 -11.615 10.901 -0.121 1.515 0.117 C5 LLN 27 LLN C4 C22 C 0 1 Y N N 31.260 -12.919 10.398 0.354 2.826 0.207 C4 LLN 28 LLN C6 C23 C 0 1 Y N N 29.998 -11.133 11.402 0.762 0.475 -0.181 C6 LLN 29 LLN C7 C24 C 0 1 Y N N 28.830 -11.858 11.228 2.102 0.747 -0.384 C7 LLN 30 LLN C C25 C 0 1 N N N 26.316 -15.531 9.618 5.804 3.787 -0.627 C LLN 31 LLN O O5 O 0 1 N N N 25.987 -14.703 8.508 6.090 3.413 -1.976 O LLN 32 LLN C8 C26 C 0 1 N N N 27.510 -10.140 12.276 2.418 -1.581 -0.753 C8 LLN 33 LLN C9 C27 C 0 1 N N N 26.230 -10.086 13.042 3.532 -2.576 -1.085 C9 LLN 34 LLN N N3 N 0 1 N N N 26.382 -10.736 14.356 4.493 -2.621 0.020 N LLN 35 LLN N1 N4 N 0 1 N N N 25.918 -11.958 16.127 5.429 -3.292 1.951 N1 LLN 36 LLN C10 C28 C 0 1 N N N 27.171 -10.121 15.429 5.685 -1.770 0.148 C10 LLN 37 LLN H1 H1 H 0 1 N N N 27.843 -15.892 11.075 3.767 4.286 -1.117 H1 LLN 38 LLN H2 H2 H 0 1 N N N 28.445 -15.362 9.467 4.069 4.056 0.622 H2 LLN 39 LLN H3 H3 H 0 1 N N N 30.168 -14.692 9.885 2.057 4.104 0.073 H3 LLN 40 LLN H4 H4 H 0 1 N N N 27.959 -11.736 16.655 6.359 -1.406 2.187 H4 LLN 41 LLN H5 H5 H 0 1 N N N 26.827 -10.638 17.514 7.327 -2.623 1.297 H5 LLN 42 LLN H6 H6 H 0 1 N N N 34.058 -6.828 11.759 -5.003 -1.527 0.083 H6 LLN 43 LLN H7 H7 H 0 1 N N N 31.679 -7.220 9.974 -3.688 -0.384 -1.971 H7 LLN 44 LLN H8 H8 H 0 1 N N N 33.324 -6.608 9.594 -2.857 -1.949 -1.928 H8 LLN 45 LLN H9 H9 H 0 1 N N N 32.696 -4.599 11.086 -5.786 -1.366 -2.432 H9 LLN 46 LLN H10 H10 H 0 1 N N N 32.006 -4.724 9.433 -4.649 -2.288 -3.430 H10 LLN 47 LLN H11 H11 H 0 1 N N N 30.321 -3.939 10.907 -6.058 -3.132 -0.887 H11 LLN 48 LLN H12 H12 H 0 1 N N N 29.924 -5.619 10.409 -6.036 -3.937 -2.466 H12 LLN 49 LLN H13 H13 H 0 1 N N N 30.893 -4.628 13.094 -4.565 -5.296 -1.399 H13 LLN 50 LLN H14 H14 H 0 1 N N N 29.291 -5.321 12.667 -3.408 -4.029 -1.884 H14 LLN 51 LLN H15 H15 H 0 1 N N N 30.461 -6.902 13.993 -4.959 -3.819 0.719 H15 LLN 52 LLN H16 H16 H 0 1 N N N 30.399 -7.520 12.308 -3.470 -4.777 0.633 H16 LLN 53 LLN H17 H17 H 0 1 N N N 32.547 -7.860 13.662 -2.276 -2.843 -0.161 H17 LLN 54 LLN H18 H18 H 0 1 N N N 32.827 -6.101 13.430 -3.014 -2.591 1.431 H18 LLN 55 LLN H19 H19 H 0 1 N N N 34.783 -11.128 12.135 -2.940 1.583 2.611 H19 LLN 56 LLN H20 H20 H 0 1 N N N 36.439 -12.049 10.768 -5.358 2.414 2.579 H20 LLN 57 LLN H21 H21 H 0 1 N N N 36.970 -10.349 11.008 -4.077 3.642 2.666 H21 LLN 58 LLN H22 H22 H 0 1 N N N 37.202 -10.628 8.587 -5.976 4.108 0.873 H22 LLN 59 LLN H23 H23 H 0 1 N N N 35.295 -10.875 7.205 -4.969 3.945 -1.194 H23 LLN 60 LLN H24 H24 H 0 1 N N N 33.411 -9.710 8.792 -3.571 1.722 -1.118 H24 LLN 61 LLN H25 H25 H 0 1 N N N 33.107 -11.383 8.213 -2.652 3.231 -1.301 H25 LLN 62 LLN H26 H26 H 0 1 N N N 33.737 -12.344 10.317 -1.989 3.240 1.006 H26 LLN 63 LLN H27 H27 H 0 1 N N N 32.209 -13.327 10.082 -0.327 3.632 0.438 H27 LLN 64 LLN H28 H28 H 0 1 N N N 29.973 -10.190 11.928 0.400 -0.540 -0.251 H28 LLN 65 LLN H29 H29 H 0 1 N N N 25.545 -15.399 10.392 6.133 4.812 -0.457 H29 LLN 66 LLN H30 H30 H 0 1 N N N 26.322 -16.578 9.282 6.331 3.119 0.055 H30 LLN 67 LLN H31 H31 H 0 1 N N N 25.133 -14.948 8.171 7.029 3.454 -2.205 H31 LLN 68 LLN H32 H32 H 0 1 N N N 28.354 -9.873 12.929 1.969 -1.845 0.204 H32 LLN 69 LLN H33 H33 H 0 1 N N N 27.472 -9.446 11.423 1.658 -1.613 -1.533 H33 LLN 70 LLN H34 H34 H 0 1 N N N 25.942 -9.035 13.190 3.102 -3.567 -1.233 H34 LLN 71 LLN H35 H35 H 0 1 N N N 25.445 -10.604 12.471 4.040 -2.262 -1.997 H35 LLN 72 LLN H36 H36 H 0 1 N N N 25.454 -12.617 16.719 5.546 -3.799 2.770 H36 LLN 73 LLN H37 H37 H 0 1 N N N 28.221 -9.993 15.127 5.401 -0.719 0.206 H37 LLN 74 LLN H38 H38 H 0 1 N N N 26.753 -9.147 15.721 6.367 -1.938 -0.686 H38 LLN 75 # 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 LLN C25 C26 SING N N 1 LLN C25 C24 DOUB N N 2 LLN O C SING N N 3 LLN C26 C27 SING N N 4 LLN C24 C23 SING N N 5 LLN C C1 SING N N 6 LLN C1 O1 SING N N 7 LLN C27 C13 SING N N 8 LLN C27 C22 SING N N 9 LLN C3 C4 DOUB Y N 10 LLN C3 C2 SING Y N 11 LLN C15 C16 SING N N 12 LLN C15 C14 SING N N 13 LLN C4 C5 SING Y N 14 LLN C16 C17 SING N N 15 LLN C23 C22 SING N N 16 LLN O1 C2 SING N N 17 LLN C2 C7 DOUB Y N 18 LLN C5 C13 SING N N 19 LLN C5 C6 DOUB Y N 20 LLN C13 N2 DOUB N N 21 LLN C17 C18 SING N N 22 LLN C22 C21 SING N N 23 LLN C7 C6 SING Y N 24 LLN C7 O2 SING N N 25 LLN O4 C21 DOUB N N 26 LLN C21 N3 SING N N 27 LLN N2 N3 SING N N 28 LLN N3 C14 SING N N 29 LLN C14 C20 SING N N 30 LLN O2 C8 SING N N 31 LLN C8 C9 SING N N 32 LLN C18 C19 SING N N 33 LLN C19 C20 SING N N 34 LLN C9 N SING N N 35 LLN O3 C12 DOUB N N 36 LLN N C12 SING N N 37 LLN N C10 SING N N 38 LLN C12 N1 SING N N 39 LLN C10 C11 SING N N 40 LLN N1 C11 SING N N 41 LLN C1 H1 SING N N 42 LLN C1 H2 SING N N 43 LLN C3 H3 SING N N 44 LLN C11 H4 SING N N 45 LLN C11 H5 SING N N 46 LLN C14 H6 SING N N 47 LLN C15 H7 SING N N 48 LLN C15 H8 SING N N 49 LLN C16 H9 SING N N 50 LLN C16 H10 SING N N 51 LLN C17 H11 SING N N 52 LLN C17 H12 SING N N 53 LLN C18 H13 SING N N 54 LLN C18 H14 SING N N 55 LLN C19 H15 SING N N 56 LLN C19 H16 SING N N 57 LLN C20 H17 SING N N 58 LLN C20 H18 SING N N 59 LLN C22 H19 SING N N 60 LLN C23 H20 SING N N 61 LLN C23 H21 SING N N 62 LLN C24 H22 SING N N 63 LLN C25 H23 SING N N 64 LLN C26 H24 SING N N 65 LLN C26 H25 SING N N 66 LLN C27 H26 SING N N 67 LLN C4 H27 SING N N 68 LLN C6 H28 SING N N 69 LLN C H29 SING N N 70 LLN C H30 SING N N 71 LLN O H31 SING N N 72 LLN C8 H32 SING N N 73 LLN C8 H33 SING N N 74 LLN C9 H34 SING N N 75 LLN C9 H35 SING N N 76 LLN N1 H36 SING N N 77 LLN C10 H37 SING N N 78 LLN C10 H38 SING N N 79 # 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 LLN InChI InChI 1.03 "InChI=1S/C28H38N4O5/c33-16-18-37-24-12-11-20(19-25(24)36-17-15-31-14-13-29-28(31)35)26-22-9-5-6-10-23(22)27(34)32(30-26)21-7-3-1-2-4-8-21/h5-6,11-12,19,21-23,33H,1-4,7-10,13-18H2,(H,29,35)/t22-,23+/m0/s1" LLN InChIKey InChI 1.03 NSRKPNKUYKBHPD-XZOQPEGZSA-N LLN SMILES_CANONICAL CACTVS 3.385 "OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35" LLN SMILES CACTVS 3.385 "OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35" LLN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4)OCCN5CCNC5=O)OCCO" LLN SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4)OCCN5CCNC5=O)OCCO" # 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 LLN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LLN "Create component" 2016-10-21 PDBJ LLN "Initial release" 2017-11-01 RCSB #