data_JX2 # _chem_comp.id JX2 _chem_comp.name "3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H33 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-10 _chem_comp.pdbx_modified_date 2019-07-19 _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 499.601 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JX2 _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 6RB6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 JX2 C1 C1 C 0 1 N N N -38.629 54.063 -129.900 3.046 4.438 -0.449 C1 JX2 1 JX2 N2 N1 N 0 1 N N N -39.385 49.084 -124.604 -2.661 -0.077 0.376 N2 JX2 2 JX2 C3 C2 C 0 1 Y N N -39.192 51.588 -128.620 0.534 3.474 -0.219 C3 JX2 3 JX2 C5 C3 C 0 1 Y N N -39.552 50.392 -126.561 -1.022 1.660 0.081 C5 JX2 4 JX2 C6 C4 C 0 1 Y N N -39.187 51.525 -125.829 0.033 0.754 0.156 C6 JX2 5 JX2 C7 C5 C 0 1 Y N N -38.854 52.698 -126.496 1.347 1.212 0.042 C7 JX2 6 JX2 C9 C6 C 0 1 N N N -38.400 54.856 -125.109 3.335 -0.469 0.180 C9 JX2 7 JX2 C10 C7 C 0 1 N N N -38.367 56.088 -124.416 4.426 -1.392 0.255 C10 JX2 8 JX2 C11 C8 C 0 1 N N N -39.805 56.314 -122.475 6.811 -1.892 0.222 C11 JX2 9 JX2 C12 C9 C 0 1 Y N N -39.700 57.407 -121.477 8.111 -1.146 0.072 C12 JX2 10 JX2 C13 C10 C 0 1 Y N N -40.631 58.236 -120.974 8.835 -0.615 1.074 C13 JX2 11 JX2 C14 C11 C 0 1 Y N N -39.975 59.056 -120.037 9.970 -0.013 0.485 C14 JX2 12 JX2 C15 C12 C 0 1 Y N N -38.646 58.651 -120.016 9.873 -0.211 -0.842 C15 JX2 13 JX2 C16 C13 C 0 1 N N N -39.856 49.152 -125.802 -2.412 1.184 0.201 C16 JX2 14 JX2 C17 C14 C 0 1 N N N -38.891 47.838 -122.613 -4.285 -1.941 0.135 C17 JX2 15 JX2 C18 C15 C 0 1 N N N -39.358 48.900 -121.588 -3.477 -2.893 1.040 C18 JX2 16 JX2 C19 C16 C 0 1 N N N -38.875 48.684 -120.154 -4.047 -4.231 1.089 C19 JX2 17 JX2 C2 C17 C 0 1 Y N N -38.855 52.737 -127.905 1.594 2.582 -0.147 C2 JX2 18 JX2 C20 C18 C 0 1 N N N -37.367 48.614 -120.006 -4.061 -4.915 -0.294 C20 JX2 19 JX2 C21 C19 C 0 1 N N N -36.742 47.297 -120.421 -5.235 -4.391 -1.075 C21 JX2 20 JX2 C22 C20 C 0 1 N N N -36.516 47.085 -121.921 -4.857 -3.206 -1.984 C22 JX2 21 JX2 C23 C21 C 0 1 N N N -37.393 47.877 -122.892 -3.906 -2.207 -1.297 C23 JX2 22 JX2 C24 C22 C 0 1 N N N -40.623 46.983 -124.236 -4.958 0.278 0.903 C24 JX2 23 JX2 C25 C23 C 0 1 N N R -41.476 47.259 -125.457 -4.605 1.718 1.162 C25 JX2 24 JX2 C26 C24 C 0 1 N N N -42.161 46.011 -126.061 -5.822 2.623 1.103 C26 JX2 25 JX2 C27 C25 C 0 1 N N N -41.339 45.285 -127.091 -6.256 2.865 -0.311 C27 JX2 26 JX2 C28 C26 C 0 1 N N N -40.191 45.727 -127.573 -5.519 2.605 -1.342 C28 JX2 27 JX2 C29 C27 C 0 1 N N N -39.611 47.066 -127.235 -4.186 2.023 -1.277 C29 JX2 28 JX2 C30 C28 C 0 1 N N S -40.599 48.011 -126.497 -3.569 2.163 0.121 C30 JX2 29 JX2 C4 C29 C 0 1 Y N N -39.556 50.435 -127.952 -0.763 3.023 -0.107 C4 JX2 30 JX2 C8 C30 C 0 1 N N N -38.548 53.869 -125.742 2.439 0.288 0.117 C8 JX2 31 JX2 N1 N2 N 0 1 N N N -38.547 55.938 -123.098 5.694 -0.948 0.145 N1 JX2 32 JX2 N3 N3 N 0 1 N N N -39.663 47.950 -123.876 -3.976 -0.552 0.480 N3 JX2 33 JX2 O1 O1 O 0 1 N N N -38.544 53.955 -128.475 2.869 3.032 -0.259 O1 JX2 34 JX2 O2 O2 O 0 1 N N N -38.134 57.147 -124.999 4.210 -2.579 0.419 O2 JX2 35 JX2 O3 O3 O 0 1 Y N N -38.469 57.629 -120.897 8.748 -0.903 -1.086 O3 JX2 36 JX2 O4 O4 O 0 1 N N N -40.774 45.967 -123.582 -6.090 -0.127 1.068 O4 JX2 37 JX2 H1 H1 H 0 1 N N N -38.355 55.083 -130.208 4.110 4.663 -0.523 H1 JX2 38 JX2 H2 H2 H 0 1 N N N -37.940 53.342 -130.364 2.545 4.746 -1.367 H2 JX2 39 JX2 H3 H3 H 0 1 N N N -39.658 53.847 -130.223 2.618 4.976 0.397 H3 JX2 40 JX2 H4 H4 H 0 1 N N N -39.168 51.600 -129.700 0.726 4.528 -0.360 H4 JX2 41 JX2 H5 H5 H 0 1 N N N -39.164 51.489 -124.750 -0.164 -0.298 0.301 H5 JX2 42 JX2 H6 H6 H 0 1 N N N -40.496 56.638 -123.267 6.720 -2.629 -0.576 H6 JX2 43 JX2 H7 H7 H 0 1 N N N -40.216 55.427 -121.970 6.792 -2.399 1.188 H7 JX2 44 JX2 H8 H8 H 0 1 N N N -41.678 58.267 -121.237 8.594 -0.644 2.126 H8 JX2 45 JX2 H9 H9 H 0 1 N N N -40.418 59.846 -119.449 10.763 0.508 1.002 H9 JX2 46 JX2 H10 H10 H 0 1 N N N -37.873 59.081 -119.396 10.581 0.126 -1.584 H10 JX2 47 JX2 H11 H11 H 0 1 N N N -39.113 46.854 -122.175 -5.351 -2.124 0.271 H11 JX2 48 JX2 H12 H12 H 0 1 N N N -38.992 49.881 -121.925 -2.456 -2.958 0.662 H12 JX2 49 JX2 H13 H13 H 0 1 N N N -40.458 48.902 -121.579 -3.451 -2.483 2.049 H13 JX2 50 JX2 H14 H14 H 0 1 N N N -39.243 49.517 -119.537 -3.462 -4.839 1.778 H14 JX2 51 JX2 H15 H15 H 0 1 N N N -39.301 47.739 -119.786 -5.070 -4.165 1.459 H15 JX2 52 JX2 H16 H16 H 0 1 N N N -37.120 48.791 -118.949 -3.136 -4.687 -0.824 H16 JX2 53 JX2 H17 H17 H 0 1 N N N -36.926 49.410 -120.624 -4.153 -5.994 -0.168 H17 JX2 54 JX2 H18 H18 H 0 1 N N N -37.399 46.490 -120.066 -5.635 -5.195 -1.693 H18 JX2 55 JX2 H19 H19 H 0 1 N N N -35.764 47.220 -119.923 -6.007 -4.067 -0.377 H19 JX2 56 JX2 H20 H20 H 0 1 N N N -36.677 46.017 -122.130 -4.373 -3.591 -2.882 H20 JX2 57 JX2 H21 H21 H 0 1 N N N -35.469 47.347 -122.136 -5.767 -2.680 -2.273 H21 JX2 58 JX2 H22 H22 H 0 1 N N N -37.227 47.475 -123.902 -3.926 -1.266 -1.847 H22 JX2 59 JX2 H23 H23 H 0 1 N N N -37.070 48.928 -122.858 -2.893 -2.608 -1.325 H23 JX2 60 JX2 H24 H24 H 0 1 N N N -42.275 47.950 -125.151 -4.159 1.795 2.153 H24 JX2 61 JX2 H25 H25 H 0 1 N N N -43.101 46.330 -126.535 -6.640 2.157 1.652 H25 JX2 62 JX2 H26 H26 H 0 1 N N N -42.382 45.311 -125.242 -5.579 3.578 1.569 H26 JX2 63 JX2 H27 H27 H 0 1 N N N -41.712 44.341 -127.460 -7.239 3.279 -0.479 H27 JX2 64 JX2 H28 H28 H 0 1 N N N -39.641 45.088 -128.248 -5.924 2.830 -2.318 H28 JX2 65 JX2 H29 H29 H 0 1 N N N -38.733 46.911 -126.590 -4.244 0.966 -1.538 H29 JX2 66 JX2 H30 H30 H 0 1 N N N -39.298 47.554 -128.170 -3.538 2.531 -1.991 H30 JX2 67 JX2 H31 H31 H 0 1 N N N -41.271 48.449 -127.250 -3.231 3.184 0.299 H31 JX2 68 JX2 H32 H32 H 0 1 N N N -39.846 49.560 -128.514 -1.583 3.723 -0.164 H32 JX2 69 JX2 H33 H33 H 0 1 N N N -37.809 55.564 -122.537 5.866 -0.002 0.014 H33 JX2 70 # # 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 JX2 C1 O1 SING N N 1 JX2 C3 C4 DOUB Y N 2 JX2 C3 C2 SING Y N 3 JX2 O1 C2 SING N N 4 JX2 C4 C5 SING Y N 5 JX2 C2 C7 DOUB Y N 6 JX2 C28 C29 SING N N 7 JX2 C28 C27 DOUB N N 8 JX2 C29 C30 SING N N 9 JX2 C27 C26 SING N N 10 JX2 C5 C6 DOUB Y N 11 JX2 C5 C16 SING N N 12 JX2 C30 C16 SING N N 13 JX2 C30 C25 SING N N 14 JX2 C7 C6 SING Y N 15 JX2 C7 C8 SING N N 16 JX2 C26 C25 SING N N 17 JX2 C16 N2 DOUB N N 18 JX2 C8 C9 TRIP N N 19 JX2 C25 C24 SING N N 20 JX2 C9 C10 SING N N 21 JX2 O2 C10 DOUB N N 22 JX2 N2 N3 SING N N 23 JX2 C10 N1 SING N N 24 JX2 C24 N3 SING N N 25 JX2 C24 O4 DOUB N N 26 JX2 N3 C17 SING N N 27 JX2 N1 C11 SING N N 28 JX2 C23 C17 SING N N 29 JX2 C23 C22 SING N N 30 JX2 C17 C18 SING N N 31 JX2 C11 C12 SING N N 32 JX2 C22 C21 SING N N 33 JX2 C18 C19 SING N N 34 JX2 C12 C13 DOUB Y N 35 JX2 C12 O3 SING Y N 36 JX2 C13 C14 SING Y N 37 JX2 O3 C15 SING Y N 38 JX2 C21 C20 SING N N 39 JX2 C19 C20 SING N N 40 JX2 C14 C15 DOUB Y N 41 JX2 C1 H1 SING N N 42 JX2 C1 H2 SING N N 43 JX2 C1 H3 SING N N 44 JX2 C3 H4 SING N N 45 JX2 C6 H5 SING N N 46 JX2 C11 H6 SING N N 47 JX2 C11 H7 SING N N 48 JX2 C13 H8 SING N N 49 JX2 C14 H9 SING N N 50 JX2 C15 H10 SING N N 51 JX2 C17 H11 SING N N 52 JX2 C18 H12 SING N N 53 JX2 C18 H13 SING N N 54 JX2 C19 H14 SING N N 55 JX2 C19 H15 SING N N 56 JX2 C20 H16 SING N N 57 JX2 C20 H17 SING N N 58 JX2 C21 H18 SING N N 59 JX2 C21 H19 SING N N 60 JX2 C22 H20 SING N N 61 JX2 C22 H21 SING N N 62 JX2 C23 H22 SING N N 63 JX2 C23 H23 SING N N 64 JX2 C25 H24 SING N N 65 JX2 C26 H25 SING N N 66 JX2 C26 H26 SING N N 67 JX2 C27 H27 SING N N 68 JX2 C28 H28 SING N N 69 JX2 C29 H29 SING N N 70 JX2 C29 H30 SING N N 71 JX2 C30 H31 SING N N 72 JX2 C4 H32 SING N N 73 JX2 N1 H33 SING N N 74 # # 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 JX2 InChI InChI 1.03 "InChI=1S/C30H33N3O4/c1-36-27-16-14-22(19-21(27)15-17-28(34)31-20-24-11-8-18-37-24)29-25-12-6-7-13-26(25)30(35)33(32-29)23-9-4-2-3-5-10-23/h6-8,11,14,16,18-19,23,25-26H,2-5,9-10,12-13,20H2,1H3,(H,31,34)/t25-,26+/m0/s1" JX2 InChIKey InChI 1.03 LKXRSFQDUFXVGE-IZZNHLLZSA-N JX2 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35" JX2 SMILES CACTVS 3.385 "COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35" JX2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1C#CC(=O)NCc2ccco2)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5" JX2 SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1C#CC(=O)NCc2ccco2)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5" # _pdbx_chem_comp_identifier.comp_id JX2 _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 "3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JX2 "Create component" 2019-04-10 RCSB JX2 "Initial release" 2019-07-24 RCSB ##