data_5WJ # _chem_comp.id 5WJ _chem_comp.name "~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 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 2015-12-15 _chem_comp.pdbx_modified_date 2016-06-17 _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 470.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5WJ _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 5F91 _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 5WJ C10 C1 C 0 1 N N N 164.543 -14.371 30.695 6.559 2.739 -0.878 C10 5WJ 1 5WJ C7 C2 C 0 1 N N N 165.513 -11.289 30.013 3.460 1.827 -1.455 C7 5WJ 2 5WJ C1 C3 C 0 1 Y N N 169.858 -10.016 32.063 0.569 -2.140 -0.185 C1 5WJ 3 5WJ C2 C4 C 0 1 Y N N 170.144 -8.675 31.695 1.208 -3.357 0.037 C2 5WJ 4 5WJ C3 C5 C 0 1 N N N 171.764 -6.948 31.430 1.277 -5.734 0.030 C3 5WJ 5 5WJ C4 C6 C 0 1 Y N N 169.089 -7.777 31.502 2.505 -3.376 0.524 C4 5WJ 6 5WJ C5 C7 C 0 1 Y N N 167.771 -8.192 31.678 3.162 -2.189 0.788 C5 5WJ 7 5WJ C6 C8 C 0 1 Y N N 167.438 -9.497 32.044 2.528 -0.980 0.567 C6 5WJ 8 5WJ O4 O1 O 0 1 N N N 172.532 -18.098 30.231 -5.589 3.184 1.531 O4 5WJ 9 5WJ C16 C9 C 0 1 N N N 172.487 -16.941 30.601 -5.067 2.211 1.018 C16 5WJ 10 5WJ N3 N1 N 0 1 N N N 172.100 -16.697 31.935 -3.760 1.942 1.225 N3 5WJ 11 5WJ N2 N2 N 0 1 N N N 172.005 -15.500 32.520 -3.138 0.834 0.649 N2 5WJ 12 5WJ C17 C10 C 0 1 Y N N 172.816 -15.736 29.811 -5.848 1.304 0.168 C17 5WJ 13 5WJ C22 C11 C 0 1 Y N N 172.735 -14.469 30.417 -5.190 0.189 -0.402 C22 5WJ 14 5WJ C21 C12 C 0 1 Y N N 173.058 -13.324 29.670 -5.905 -0.692 -1.216 C21 5WJ 15 5WJ C20 C13 C 0 1 Y N N 173.438 -13.455 28.332 -7.243 -0.463 -1.453 C20 5WJ 16 5WJ C19 C14 C 0 1 Y N N 173.505 -14.720 27.738 -7.887 0.632 -0.893 C19 5WJ 17 5WJ C18 C15 C 0 1 Y N N 173.201 -15.867 28.467 -7.202 1.515 -0.087 C18 5WJ 18 5WJ C15 C16 C 0 1 N N N 172.296 -14.424 31.816 -3.769 -0.005 -0.117 C15 5WJ 19 5WJ C14 C17 C 0 1 N N N 172.095 -13.109 32.492 -3.036 -1.183 -0.708 C14 5WJ 20 5WJ C C18 C 0 1 N N N 170.895 -12.283 32.045 -1.596 -1.153 -0.263 C 5WJ 21 5WJ O O2 O 0 1 N N N 169.997 -12.820 31.391 -1.204 -0.263 0.461 O 5WJ 22 5WJ N N3 N 0 1 N N N 170.882 -10.939 32.375 -0.745 -2.114 -0.672 N 5WJ 23 5WJ C13 C19 C 0 1 Y N N 168.507 -10.412 32.211 1.235 -0.952 0.082 C13 5WJ 24 5WJ O1 O3 O 0 1 N N N 171.451 -8.340 31.555 0.560 -4.524 -0.222 O1 5WJ 25 5WJ S S1 S 0 1 N N N 165.846 -9.952 32.376 3.372 0.529 0.906 S 5WJ 26 5WJ O2 O4 O 0 1 N N N 164.956 -8.933 31.945 2.368 1.510 1.124 O2 5WJ 27 5WJ O3 O5 O 0 1 N N N 165.765 -10.342 33.758 4.378 0.221 1.861 O3 5WJ 28 5WJ N1 N4 N 0 1 N N N 165.625 -11.332 31.493 4.163 0.970 -0.481 N1 5WJ 29 5WJ C12 C20 C 0 1 N N N 165.601 -12.635 32.187 5.515 0.499 -0.687 C12 5WJ 30 5WJ C11 C21 C 0 1 N N N 164.345 -13.465 31.908 6.516 1.509 -0.073 C11 5WJ 31 5WJ C9 C22 C 0 1 N N N 164.581 -13.572 29.392 5.238 3.502 -0.931 C9 5WJ 32 5WJ C8 C23 C 0 1 N N N 165.775 -12.620 29.294 4.373 2.927 -2.025 C8 5WJ 33 5WJ H1 H1 H 0 1 N N N 163.712 -15.090 30.648 7.322 3.398 -0.463 H1 5WJ 34 5WJ H2 H2 H 0 1 N N N 165.493 -14.915 30.807 6.845 2.477 -1.896 H2 5WJ 35 5WJ H3 H3 H 0 1 N N N 166.239 -10.552 29.639 3.099 1.207 -2.275 H3 5WJ 36 5WJ H4 H4 H 0 1 N N N 164.494 -10.961 29.759 2.607 2.295 -0.963 H4 5WJ 37 5WJ H5 H5 H 0 1 N N N 172.852 -6.824 31.324 0.647 -6.589 -0.219 H5 5WJ 38 5WJ H6 H6 H 0 1 N N N 171.260 -6.537 30.542 2.178 -5.757 -0.583 H6 5WJ 39 5WJ H7 H7 H 0 1 N N N 171.420 -6.413 32.327 1.553 -5.781 1.083 H7 5WJ 40 5WJ H8 H8 H 0 1 N N N 169.297 -6.757 31.215 3.002 -4.319 0.698 H8 5WJ 41 5WJ H9 H9 H 0 1 N N N 166.976 -7.477 31.525 4.173 -2.206 1.168 H9 5WJ 42 5WJ H10 H10 H 0 1 N N N 171.876 -17.494 32.495 -3.240 2.536 1.789 H10 5WJ 43 5WJ H11 H11 H 0 1 N N N 173.013 -12.347 30.128 -5.413 -1.546 -1.656 H11 5WJ 44 5WJ H12 H12 H 0 1 N N N 173.681 -12.576 27.754 -7.797 -1.144 -2.082 H12 5WJ 45 5WJ H13 H13 H 0 1 N N N 173.796 -14.808 26.702 -8.936 0.793 -1.091 H13 5WJ 46 5WJ H14 H14 H 0 1 N N N 173.260 -16.842 28.006 -7.710 2.364 0.345 H14 5WJ 47 5WJ H15 H15 H 0 1 N N N 171.983 -13.302 33.569 -3.502 -2.108 -0.368 H15 5WJ 48 5WJ H16 H16 H 0 1 N N N 172.998 -12.505 32.319 -3.082 -1.130 -1.795 H16 5WJ 49 5WJ H17 H17 H 0 1 N N N 171.670 -10.588 32.881 -1.042 -2.789 -1.302 H17 5WJ 50 5WJ H18 H18 H 0 1 N N N 168.285 -11.440 32.458 0.741 -0.007 -0.086 H18 5WJ 51 5WJ H19 H19 H 0 1 N N N 166.478 -13.215 31.864 5.638 -0.472 -0.207 H19 5WJ 52 5WJ H20 H20 H 0 1 N N N 165.661 -12.451 33.270 5.707 0.403 -1.755 H20 5WJ 53 5WJ H21 H21 H 0 1 N N N 163.501 -12.786 31.715 7.509 1.061 -0.046 H21 5WJ 54 5WJ H22 H22 H 0 1 N N N 164.122 -14.086 32.788 6.205 1.753 0.943 H22 5WJ 55 5WJ H23 H23 H 0 1 N N N 163.657 -12.980 29.320 4.725 3.407 0.026 H23 5WJ 56 5WJ H24 H24 H 0 1 N N N 164.630 -14.279 28.551 5.434 4.554 -1.136 H24 5WJ 57 5WJ H25 H25 H 0 1 N N N 166.652 -13.103 29.750 5.007 2.503 -2.803 H25 5WJ 58 5WJ H26 H26 H 0 1 N N N 165.979 -12.416 28.233 3.759 3.720 -2.454 H26 5WJ 59 # 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 5WJ C19 C20 DOUB Y N 1 5WJ C19 C18 SING Y N 2 5WJ C20 C21 SING Y N 3 5WJ C18 C17 DOUB Y N 4 5WJ C8 C9 SING N N 5 5WJ C8 C7 SING N N 6 5WJ C9 C10 SING N N 7 5WJ C21 C22 DOUB Y N 8 5WJ C17 C22 SING Y N 9 5WJ C17 C16 SING N N 10 5WJ C7 N1 SING N N 11 5WJ O4 C16 DOUB N N 12 5WJ C22 C15 SING N N 13 5WJ C16 N3 SING N N 14 5WJ C10 C11 SING N N 15 5WJ O C DOUB N N 16 5WJ C3 O1 SING N N 17 5WJ N1 C12 SING N N 18 5WJ N1 S SING N N 19 5WJ C4 C5 DOUB Y N 20 5WJ C4 C2 SING Y N 21 5WJ O1 C2 SING N N 22 5WJ C5 C6 SING Y N 23 5WJ C2 C1 DOUB Y N 24 5WJ C15 C14 SING N N 25 5WJ C15 N2 DOUB N N 26 5WJ C11 C12 SING N N 27 5WJ N3 N2 SING N N 28 5WJ O2 S DOUB N N 29 5WJ C6 C13 DOUB Y N 30 5WJ C6 S SING N N 31 5WJ C N SING N N 32 5WJ C C14 SING N N 33 5WJ C1 C13 SING Y N 34 5WJ C1 N SING N N 35 5WJ S O3 DOUB N N 36 5WJ C10 H1 SING N N 37 5WJ C10 H2 SING N N 38 5WJ C7 H3 SING N N 39 5WJ C7 H4 SING N N 40 5WJ C3 H5 SING N N 41 5WJ C3 H6 SING N N 42 5WJ C3 H7 SING N N 43 5WJ C4 H8 SING N N 44 5WJ C5 H9 SING N N 45 5WJ N3 H10 SING N N 46 5WJ C21 H11 SING N N 47 5WJ C20 H12 SING N N 48 5WJ C19 H13 SING N N 49 5WJ C18 H14 SING N N 50 5WJ C14 H15 SING N N 51 5WJ C14 H16 SING N N 52 5WJ N H17 SING N N 53 5WJ C13 H18 SING N N 54 5WJ C12 H19 SING N N 55 5WJ C12 H20 SING N N 56 5WJ C11 H21 SING N N 57 5WJ C11 H22 SING N N 58 5WJ C9 H23 SING N N 59 5WJ C9 H24 SING N N 60 5WJ C8 H25 SING N N 61 5WJ C8 H26 SING N N 62 # 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 5WJ InChI InChI 1.03 "InChI=1S/C23H26N4O5S/c1-32-21-11-10-16(33(30,31)27-12-6-2-3-7-13-27)14-20(21)24-22(28)15-19-17-8-4-5-9-18(17)23(29)26-25-19/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,28)(H,26,29)" 5WJ InChIKey InChI 1.03 VAOCQWVGHHYUHT-UHFFFAOYSA-N 5WJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCC4" 5WJ SMILES CACTVS 3.385 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCC4" 5WJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCCCCC4" 5WJ SMILES "OpenEye OEToolkits" 2.0.4 "COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCCCCC4" # 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 5WJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-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 5WJ "Create component" 2015-12-15 RCSB 5WJ "Initial release" 2016-06-22 RCSB #