data_LQY # _chem_comp.id LQY _chem_comp.name "N-(2-amino-2-oxoethyl)-5'-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2'-methoxy[1,1'-biphenyl]-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H36 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-08 _chem_comp.pdbx_modified_date 2017-11-24 _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 528.642 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LQY _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 5G2B _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 LQY C C C 0 1 N N N 28.848 13.305 1.039 2.042 5.287 -0.264 C LQY 1 LQY N N N 0 1 N N N 30.521 18.341 -5.597 6.850 -0.845 0.004 N LQY 2 LQY O O O 0 1 N N N 28.400 13.750 -0.245 2.105 3.877 -0.040 O LQY 3 LQY C1 C1 C 0 1 Y N N 27.964 12.803 -1.133 0.925 3.207 0.006 C1 LQY 4 LQY N1 N1 N 0 1 N N N 33.122 20.836 -5.338 10.287 -1.753 -0.986 N1 LQY 5 LQY O1 O1 O 0 1 N N N 28.676 19.251 -4.689 5.989 -1.776 1.828 O1 LQY 6 LQY C2 C2 C 0 1 Y N N 27.598 11.499 -0.772 -0.269 3.894 -0.162 C2 LQY 7 LQY N2 N2 N 0 1 N N N 26.138 10.637 -5.193 -2.807 -0.162 0.349 N2 LQY 8 LQY O2 O2 O 0 1 N N N 31.663 20.287 -3.716 8.713 -0.413 -1.791 O2 LQY 9 LQY C3 C3 C 0 1 Y N N 27.206 10.595 -1.752 -1.470 3.219 -0.117 C3 LQY 10 LQY N3 N3 N 0 1 N N N 25.534 9.842 -6.150 -4.018 -0.866 0.388 N3 LQY 11 LQY O3 O3 O 0 1 N N N 25.213 7.776 -7.129 -6.209 -0.820 0.831 O3 LQY 12 LQY C4 C4 C 0 1 Y N N 27.150 10.984 -3.100 -1.492 1.837 0.100 C4 LQY 13 LQY C5 C5 C 0 1 Y N N 27.527 12.282 -3.445 -0.296 1.140 0.269 C5 LQY 14 LQY C6 C6 C 0 1 Y N N 27.936 13.204 -2.477 0.915 1.823 0.217 C6 LQY 15 LQY C7 C7 C 0 1 Y N N 28.407 14.538 -2.947 2.190 1.088 0.390 C7 LQY 16 LQY C8 C8 C 0 1 Y N N 27.719 15.711 -2.635 2.352 0.218 1.469 C8 LQY 17 LQY C9 C9 C 0 1 Y N N 28.083 16.926 -3.197 3.536 -0.465 1.631 C9 LQY 18 LQY C10 C10 C 0 1 Y N N 29.151 17.005 -4.095 4.576 -0.286 0.715 C10 LQY 19 LQY C11 C11 C 0 1 Y N N 29.861 15.839 -4.378 4.412 0.585 -0.366 C11 LQY 20 LQY C12 C12 C 0 1 Y N N 29.494 14.633 -3.812 3.226 1.263 -0.529 C12 LQY 21 LQY C13 C13 C 0 1 N N N 29.445 18.297 -4.800 5.847 -1.018 0.888 C13 LQY 22 LQY C14 C14 C 0 1 N N N 31.158 19.589 -5.964 8.111 -1.571 0.175 C14 LQY 23 LQY C15 C15 C 0 1 N N N 32.010 20.268 -4.905 9.058 -1.203 -0.938 C15 LQY 24 LQY C16 C16 C 0 1 N N N 26.619 10.069 -4.143 -2.778 1.119 0.149 C16 LQY 25 LQY C17 C17 C 0 1 N N N 24.620 10.694 -6.934 -4.049 -2.295 0.069 C17 LQY 26 LQY C18 C18 C 0 1 N N N 25.459 11.763 -7.802 -3.144 -3.065 1.053 C18 LQY 27 LQY C19 C19 C 0 1 N N N 24.711 12.536 -8.894 -3.464 -4.484 1.107 C19 LQY 28 LQY C20 C20 C 0 1 N N N 23.710 13.622 -8.421 -3.258 -5.185 -0.252 C20 LQY 29 LQY C21 C21 C 0 1 N N N 23.251 13.635 -6.956 -4.452 -4.900 -1.122 C21 LQY 30 LQY C22 C22 C 0 1 N N N 22.549 12.375 -6.468 -4.235 -3.682 -2.041 C22 LQY 31 LQY C23 C23 C 0 1 N N N 23.471 11.263 -5.979 -3.531 -2.513 -1.327 C23 LQY 32 LQY C24 C24 C 0 1 N N N 25.768 8.492 -6.315 -5.160 -0.220 0.722 C24 LQY 33 LQY C25 C25 C 0 1 N N R 26.771 7.895 -5.345 -5.090 1.265 0.955 C25 LQY 34 LQY C26 C26 C 0 1 N N N 26.793 6.370 -5.204 -6.448 1.929 0.815 C26 LQY 35 LQY C27 C27 C 0 1 N N N 25.668 5.870 -4.341 -6.847 2.058 -0.624 C27 LQY 36 LQY C28 C28 C 0 1 N N N 25.006 6.642 -3.470 -6.024 1.918 -1.612 C28 LQY 37 LQY C29 C29 C 0 1 N N N 25.220 8.131 -3.358 -4.572 1.590 -1.461 C29 LQY 38 LQY C30 C30 C 0 1 N N S 26.566 8.563 -3.961 -4.085 1.869 -0.034 C30 LQY 39 LQY H H H 0 1 N N N 29.165 14.172 1.638 3.052 5.698 -0.278 H LQY 40 LQY HA HA H 0 1 N N N 28.027 12.784 1.554 1.558 5.481 -1.221 HA LQY 41 LQY HB HB H 0 1 N N N 29.697 12.617 0.913 1.469 5.757 0.535 HB LQY 42 LQY HN HN H 0 1 N N N 30.897 17.484 -5.950 6.736 -0.241 -0.746 HN LQY 43 LQY HN1 HN1 H 0 1 N N N 33.726 21.308 -4.695 10.897 -1.516 -1.703 HN1 LQY 44 LQY HN1A HN1A H 0 0 N N N 33.360 20.794 -6.308 10.563 -2.385 -0.304 HN1A LQY 45 LQY H2 H2 H 0 1 N N N 27.621 11.198 0.265 -0.257 4.960 -0.329 H2 LQY 46 LQY H3 H3 H 0 1 N N N 26.942 9.585 -1.475 -2.396 3.758 -0.248 H3 LQY 47 LQY H5 H5 H 0 1 N N N 27.502 12.581 -4.482 -0.309 0.073 0.437 H5 LQY 48 LQY H8 H8 H 0 1 N N N 26.889 15.672 -1.945 1.548 0.080 2.177 H8 LQY 49 LQY H9 H9 H 0 1 N N N 27.535 17.820 -2.938 3.662 -1.138 2.466 H9 LQY 50 LQY H11 H11 H 0 1 N N N 30.708 15.879 -5.047 5.216 0.724 -1.074 H11 LQY 51 LQY H12 H12 H 0 1 N N N 30.063 13.745 -4.046 3.098 1.933 -1.365 H12 LQY 52 LQY H14 H14 H 0 1 N N N 31.804 19.389 -6.831 8.556 -1.304 1.134 H14 LQY 53 LQY H14A H14A H 0 0 N N N 30.364 20.294 -6.253 7.919 -2.644 0.150 H14A LQY 54 LQY H17 H17 H 0 1 N N N 24.113 10.046 -7.664 -5.071 -2.666 0.146 H17 LQY 55 LQY H18 H18 H 0 1 N N N 25.874 12.502 -7.101 -2.106 -2.948 0.743 H18 LQY 56 LQY H18A H18A H 0 0 N N N 26.281 11.218 -8.289 -3.263 -2.639 2.049 H18A LQY 57 LQY H19 H19 H 0 1 N N N 25.463 13.030 -9.527 -2.826 -4.962 1.850 H19 LQY 58 LQY H19A H19A H 0 0 N N N 24.150 11.805 -9.494 -4.504 -4.600 1.410 H19A LQY 59 LQY H20 H20 H 0 1 N N N 24.178 14.598 -8.619 -2.357 -4.800 -0.729 H20 LQY 60 LQY H20A H20A H 0 0 N N N 22.806 13.516 -9.039 -3.164 -6.260 -0.099 H20A LQY 61 LQY H21 H21 H 0 1 N N N 24.139 13.792 -6.326 -4.655 -5.775 -1.739 H21 LQY 62 LQY H21A H21A H 0 0 N N N 22.557 14.479 -6.828 -5.316 -4.712 -0.485 H21A LQY 63 LQY H22 H22 H 0 1 N N N 21.885 12.656 -5.637 -3.629 -3.989 -2.894 H22 LQY 64 LQY H22A H22A H 0 0 N N N 21.948 11.977 -7.299 -5.203 -3.340 -2.405 H22A LQY 65 LQY H23 H23 H 0 1 N N N 22.827 10.411 -5.715 -3.684 -1.602 -1.906 H23 LQY 66 LQY H23A H23A H 0 0 N N N 23.969 11.640 -5.074 -2.462 -2.721 -1.278 H23A LQY 67 LQY H25 H25 H 0 1 N N N 27.770 8.196 -5.693 -4.716 1.443 1.964 H25 LQY 68 LQY H26 H26 H 0 1 N N N 26.702 5.919 -6.203 -7.193 1.332 1.340 H26 LQY 69 LQY H26A H26A H 0 0 N N N 27.749 6.069 -4.752 -6.407 2.922 1.264 H26A LQY 70 LQY H27 H27 H 0 1 N N N 25.378 4.833 -4.428 -7.880 2.280 -0.849 H27 LQY 71 LQY H28 H28 H 0 1 N N N 24.284 6.176 -2.816 -6.410 2.046 -2.612 H28 LQY 72 LQY H29 H29 H 0 1 N N N 24.409 8.648 -3.892 -4.418 0.535 -1.690 H29 LQY 73 LQY H29A H29A H 0 0 N N N 25.199 8.414 -2.295 -3.994 2.194 -2.161 H29A LQY 74 LQY H30 H30 H 0 1 N N N 27.378 8.249 -3.289 -3.952 2.936 0.145 H30 LQY 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 LQY C O SING N N 1 LQY N C13 SING N N 2 LQY N C14 SING N N 3 LQY O C1 SING N N 4 LQY C1 C2 DOUB Y N 5 LQY C1 C6 SING Y N 6 LQY N1 C15 SING N N 7 LQY O1 C13 DOUB N N 8 LQY C2 C3 SING Y N 9 LQY N2 N3 SING N N 10 LQY N2 C16 DOUB N N 11 LQY O2 C15 DOUB N N 12 LQY C3 C4 DOUB Y N 13 LQY N3 C17 SING N N 14 LQY N3 C24 SING N N 15 LQY O3 C24 DOUB N N 16 LQY C4 C5 SING Y N 17 LQY C4 C16 SING N N 18 LQY C5 C6 DOUB Y N 19 LQY C6 C7 SING N N 20 LQY C7 C8 DOUB Y N 21 LQY C7 C12 SING Y N 22 LQY C8 C9 SING Y N 23 LQY C9 C10 DOUB Y N 24 LQY C10 C11 SING Y N 25 LQY C10 C13 SING N N 26 LQY C11 C12 DOUB Y N 27 LQY C14 C15 SING N N 28 LQY C16 C30 SING N N 29 LQY C17 C18 SING N N 30 LQY C17 C23 SING N N 31 LQY C18 C19 SING N N 32 LQY C19 C20 SING N N 33 LQY C20 C21 SING N N 34 LQY C21 C22 SING N N 35 LQY C22 C23 SING N N 36 LQY C24 C25 SING N N 37 LQY C25 C26 SING N N 38 LQY C25 C30 SING N N 39 LQY C26 C27 SING N N 40 LQY C27 C28 DOUB N N 41 LQY C28 C29 SING N N 42 LQY C29 C30 SING N N 43 LQY C H SING N N 44 LQY C HA SING N N 45 LQY C HB SING N N 46 LQY N HN SING N N 47 LQY N1 HN1 SING N N 48 LQY N1 HN1A SING N N 49 LQY C2 H2 SING N N 50 LQY C3 H3 SING N N 51 LQY C5 H5 SING N N 52 LQY C8 H8 SING N N 53 LQY C9 H9 SING N N 54 LQY C11 H11 SING N N 55 LQY C12 H12 SING N N 56 LQY C14 H14 SING N N 57 LQY C14 H14A SING N N 58 LQY C17 H17 SING N N 59 LQY C18 H18 SING N N 60 LQY C18 H18A SING N N 61 LQY C19 H19 SING N N 62 LQY C19 H19A SING N N 63 LQY C20 H20 SING N N 64 LQY C20 H20A SING N N 65 LQY C21 H21 SING N N 66 LQY C21 H21A SING N N 67 LQY C22 H22 SING N N 68 LQY C22 H22A SING N N 69 LQY C23 H23 SING N N 70 LQY C23 H23A SING N N 71 LQY C25 H25 SING N N 72 LQY C26 H26 SING N N 73 LQY C26 H26A SING N N 74 LQY C27 H27 SING N N 75 LQY C28 H28 SING N N 76 LQY C29 H29 SING N N 77 LQY C29 H29A SING N N 78 LQY C30 H30 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 LQY SMILES ACDLabs 12.01 "COc1ccc(cc1c2ccc(cc2)C(NCC(N)=O)=O)C4=NN(C3CCCCCC3)C(=O)C5CC=CCC45" LQY InChI InChI 1.03 "InChI=1S/C31H36N4O4/c1-39-27-17-16-22(18-26(27)20-12-14-21(15-13-20)30(37)33-19-28(32)36)29-24-10-6-7-11-25(24)31(38)35(34-29)23-8-4-2-3-5-9-23/h6-7,12-18,23-25H,2-5,8-11,19H2,1H3,(H2,32,36)(H,33,37)/t24-,25+/m0/s1" LQY InChIKey InChI 1.03 VZKJWTFPORBEEH-LOSJGSFVSA-N LQY SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35" LQY SMILES CACTVS 3.385 "COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35" LQY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)N)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5" LQY SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)N)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5" # 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 LQY "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-amino-2-oxoethyl)-5'-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2'-methoxy[1,1'-biphenyl]-4-carboxamide" LQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[5-[(4aR,8aS)-3-cycloheptyl-4-oxidanylidene-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-N-(2-azanyl-2-oxidanylidene-ethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LQY "Create component" 2016-04-08 EBI LQY "Initial release" 2017-11-29 RCSB #