data_H88 # _chem_comp.id H88 _chem_comp.name "~{N}-[2-methyl-5-[8-[4-(methylsulfonylamino)phenyl]-2-oxidanylidene-benzo[h][1,6]naphthyridin-1-yl]phenyl]-3-oxidanyl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 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 2018-11-23 _chem_comp.pdbx_modified_date 2020-05-22 _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 542.606 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H88 _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 6I99 _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 H88 C1 C1 C 0 1 N N N 12.600 -20.366 27.797 4.640 4.750 -2.246 C1 H88 1 H88 C2 C2 C 0 1 N N N 11.343 -20.522 26.970 3.629 4.686 -1.099 C2 H88 2 H88 C4 C3 C 0 1 Y N N 18.287 -19.770 21.580 -2.880 -1.098 0.203 C4 H88 3 H88 C6 C4 C 0 1 Y N N 11.009 -20.424 23.306 2.892 1.759 1.150 C6 H88 4 H88 C7 C5 C 0 1 Y N N 11.015 -21.647 22.653 2.651 1.642 2.513 C7 H88 5 H88 C9 C6 C 0 1 Y N N 11.520 -20.538 20.580 3.040 -0.717 2.386 C9 H88 6 H88 C10 C7 C 0 1 Y N N 20.646 -19.492 22.035 -4.573 0.375 1.058 C10 H88 7 H88 C11 C8 C 0 1 Y N N 11.261 -19.249 22.598 3.202 0.632 0.403 C11 H88 8 H88 C12 C9 C 0 1 N N N 10.744 -22.920 23.412 2.307 2.865 3.324 C12 H88 9 H88 C13 C10 C 0 1 Y N N 20.767 -20.852 22.324 -5.552 -0.405 0.451 C13 H88 10 H88 C14 C11 C 0 1 Y N N 19.645 -21.660 22.241 -5.192 -1.531 -0.281 C14 H88 11 H88 C18 C12 C 0 1 Y N N 11.516 -19.308 21.231 3.276 -0.608 1.022 C18 H88 12 H88 C20 C13 C 0 1 N N N 10.639 -17.485 20.006 4.883 -2.110 0.121 C20 H88 13 H88 C21 C14 C 0 1 N N N 10.738 -16.344 19.235 5.229 -3.256 -0.623 C21 H88 14 H88 C22 C15 C 0 1 N N N 11.989 -15.857 18.910 4.262 -4.010 -1.206 C22 H88 15 H88 C23 C16 C 0 1 Y N N 13.141 -16.500 19.349 2.906 -3.629 -1.054 C23 H88 16 H88 C24 C17 C 0 1 Y N N 13.102 -17.662 20.135 2.595 -2.482 -0.306 C24 H88 17 H88 C25 C18 C 0 1 N N N 23.807 -20.136 21.317 -7.337 0.712 -2.021 C25 H88 18 H88 C15 C19 C 0 1 Y N N 18.419 -21.127 21.876 -3.863 -1.877 -0.405 C15 H88 19 H88 C26 C20 C 0 1 Y N N 14.361 -18.216 20.515 1.235 -2.125 -0.170 C26 H88 20 H88 C27 C21 C 0 1 Y N N 15.538 -17.583 20.091 0.254 -2.935 -0.792 C27 H88 21 H88 C29 C22 C 0 1 Y N N 14.346 -15.928 18.967 1.865 -4.375 -1.638 C29 H88 22 H88 C3 C23 C 0 1 N N N 11.707 -20.680 25.513 3.634 3.303 -0.502 C3 H88 23 H88 C30 C24 C 0 1 Y N N 14.546 -19.366 21.295 0.850 -0.993 0.562 C30 H88 24 H88 C31 C25 C 0 1 Y N N 15.799 -19.847 21.625 -0.468 -0.673 0.676 C31 H88 25 H88 C32 C26 C 0 1 Y N N 16.951 -19.212 21.198 -1.451 -1.465 0.066 C32 H88 26 H88 C33 C27 C 0 1 Y N N 16.805 -18.069 20.424 -1.098 -2.588 -0.663 C33 H88 27 H88 C5 C28 C 0 1 Y N N 19.413 -18.957 21.667 -3.244 0.032 0.937 C5 H88 28 H88 C8 C29 C 0 1 Y N N 11.274 -21.706 21.289 2.725 0.407 3.126 C8 H88 29 H88 N16 N1 N 0 1 N N N 21.932 -21.444 22.686 -6.897 -0.056 0.577 N16 H88 30 H88 N19 N2 N 0 1 N N N 11.790 -18.152 20.471 3.595 -1.747 0.273 N19 H88 31 H88 N28 N3 N 0 1 Y N N 15.501 -16.468 19.337 0.615 -4.021 -1.495 N28 H88 32 H88 N5 N4 N 0 1 N N N 10.759 -20.366 24.632 2.817 3.011 0.530 N5 H88 33 H88 O18 O1 O 0 1 N N N 24.303 -21.523 23.377 -6.626 2.294 0.007 O18 H88 34 H88 O19 O2 O 0 1 N N N 23.132 -19.517 23.690 -8.877 1.271 0.085 O19 H88 35 H88 O25 O3 O 0 1 N N N 9.508 -17.928 20.301 5.761 -1.442 0.640 O25 H88 36 H88 O4 O4 O 0 1 N N N 12.817 -21.074 25.194 4.374 2.452 -0.948 O4 H88 37 H88 S17 S1 S 0 1 N N N 23.312 -20.646 22.820 -7.506 1.218 -0.287 S17 H88 38 H88 H13 H1 H 0 1 N N N 12.474 -20.820 28.791 5.636 4.523 -1.865 H13 H88 39 H88 H1 H2 H 0 1 N N N 13.462 -20.826 27.291 4.369 4.022 -3.011 H1 H88 40 H88 H23 H4 H 0 1 N N N 10.711 -19.630 27.094 3.900 5.414 -0.335 H23 H88 41 H88 H2 H5 H 0 1 N N N 10.792 -21.412 27.307 2.633 4.913 -1.480 H2 H88 42 H88 H9 H6 H 0 1 N N N 11.715 -20.584 19.519 3.097 -1.682 2.868 H9 H88 43 H88 H10 H7 H 0 1 N N N 21.513 -18.851 22.097 -4.855 1.248 1.627 H10 H88 44 H88 H11 H8 H 0 1 N N N 11.258 -18.297 23.108 3.386 0.719 -0.658 H11 H88 45 H88 H12 H9 H 0 1 N N N 11.691 -23.329 23.793 1.226 3.006 3.330 H12 H88 46 H88 H121 H10 H 0 0 N N N 10.071 -22.708 24.256 2.662 2.735 4.346 H121 H88 47 H88 H122 H11 H 0 0 N N N 10.271 -23.653 22.742 2.785 3.740 2.882 H122 H88 48 H88 H141 H12 H 0 0 N N N 19.726 -22.714 22.463 -5.953 -2.135 -0.751 H141 H88 49 H88 H21 H13 H 0 1 N N N 9.848 -15.838 18.890 6.267 -3.534 -0.731 H21 H88 50 H88 H22 H14 H 0 1 N N N 12.073 -14.965 18.307 4.523 -4.889 -1.778 H22 H88 51 H88 H252 H15 H 0 0 N N N 24.756 -19.587 21.410 -7.830 -0.248 -2.169 H252 H88 52 H88 H25 H16 H 0 1 N N N 23.950 -21.009 20.663 -7.798 1.461 -2.665 H25 H88 53 H88 H251 H17 H 0 0 N N N 23.042 -19.475 20.884 -6.280 0.620 -2.271 H251 H88 54 H88 H15 H18 H 0 1 N N N 17.554 -21.771 21.820 -3.584 -2.752 -0.974 H15 H88 55 H88 H29 H19 H 0 1 N N N 14.344 -15.033 18.362 2.103 -5.258 -2.214 H29 H88 56 H88 H30 H20 H 0 1 N N N 13.676 -19.897 21.652 1.599 -0.376 1.036 H30 H88 57 H88 H31 H21 H 0 1 N N N 15.880 -20.738 22.230 -0.759 0.200 1.242 H31 H88 58 H88 H33 H22 H 0 1 N N N 17.684 -17.548 20.074 -1.860 -3.194 -1.130 H33 H88 59 H88 H5 H23 H 0 1 N N N 19.331 -17.903 21.448 -2.484 0.637 1.409 H5 H88 60 H88 H8 H24 H 0 1 N N N 11.284 -22.659 20.781 2.542 0.319 4.187 H8 H88 61 H88 HN16 H25 H 0 0 N N N 21.764 -21.856 23.582 -7.475 -0.561 1.170 HN16 H88 62 H88 HN5 H26 H 0 1 N N N 9.855 -20.085 24.955 2.176 3.669 0.842 HN5 H88 63 H88 O1 O5 O 0 1 N N N 12.814 -18.545 27.931 4.635 6.062 -2.813 O1 H88 64 H88 H3 H3 H 0 1 N N N 13.592 -18.354 28.442 5.254 6.175 -3.547 H3 H88 65 # # 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 H88 C22 C21 DOUB N N 1 H88 C22 C23 SING N N 2 H88 C29 N28 DOUB Y N 3 H88 C29 C23 SING Y N 4 H88 C21 C20 SING N N 5 H88 N28 C27 SING Y N 6 H88 C23 C24 DOUB Y N 7 H88 C20 O25 DOUB N N 8 H88 C20 N19 SING N N 9 H88 C27 C33 DOUB Y N 10 H88 C27 C26 SING Y N 11 H88 C24 N19 SING N N 12 H88 C24 C26 SING Y N 13 H88 C33 C32 SING Y N 14 H88 N19 C18 SING N N 15 H88 C26 C30 DOUB Y N 16 H88 C9 C18 DOUB Y N 17 H88 C9 C8 SING Y N 18 H88 C32 C4 SING N N 19 H88 C32 C31 DOUB Y N 20 H88 C18 C11 SING Y N 21 H88 C8 C7 DOUB Y N 22 H88 C30 C31 SING Y N 23 H88 C25 S17 SING N N 24 H88 C4 C5 DOUB Y N 25 H88 C4 C15 SING Y N 26 H88 C5 C10 SING Y N 27 H88 C15 C14 DOUB Y N 28 H88 C10 C13 DOUB Y N 29 H88 C14 C13 SING Y N 30 H88 C13 N16 SING N N 31 H88 C11 C6 DOUB Y N 32 H88 C7 C6 SING Y N 33 H88 C7 C12 SING N N 34 H88 N16 S17 SING N N 35 H88 S17 O18 DOUB N N 36 H88 S17 O19 DOUB N N 37 H88 C6 N5 SING N N 38 H88 N5 C3 SING N N 39 H88 O4 C3 DOUB N N 40 H88 C3 C2 SING N N 41 H88 C2 C1 SING N N 42 H88 C1 H13 SING N N 43 H88 C1 H1 SING N N 44 H88 C2 H23 SING N N 45 H88 C2 H2 SING N N 46 H88 C9 H9 SING N N 47 H88 C10 H10 SING N N 48 H88 C11 H11 SING N N 49 H88 C12 H12 SING N N 50 H88 C12 H121 SING N N 51 H88 C12 H122 SING N N 52 H88 C14 H141 SING N N 53 H88 C21 H21 SING N N 54 H88 C22 H22 SING N N 55 H88 C25 H252 SING N N 56 H88 C25 H25 SING N N 57 H88 C25 H251 SING N N 58 H88 C15 H15 SING N N 59 H88 C29 H29 SING N N 60 H88 C30 H30 SING N N 61 H88 C31 H31 SING N N 62 H88 C33 H33 SING N N 63 H88 C5 H5 SING N N 64 H88 C8 H8 SING N N 65 H88 N16 HN16 SING N N 66 H88 N5 HN5 SING N N 67 H88 C1 O1 SING N N 68 H88 O1 H3 SING N N 69 # # 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 H88 InChI InChI 1.03 "InChI=1S/C29H26N4O5S/c1-18-3-10-23(16-25(18)31-27(35)13-14-34)33-28(36)12-7-21-17-30-26-15-20(6-11-24(26)29(21)33)19-4-8-22(9-5-19)32-39(2,37)38/h3-12,15-17,32,34H,13-14H2,1-2H3,(H,31,35)" H88 InChIKey InChI 1.03 PBOKXQRUWSFTHG-UHFFFAOYSA-N H88 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1NC(=O)CCO)N2C(=O)C=Cc3cnc4cc(ccc4c23)c5ccc(N[S](C)(=O)=O)cc5" H88 SMILES CACTVS 3.385 "Cc1ccc(cc1NC(=O)CCO)N2C(=O)C=Cc3cnc4cc(ccc4c23)c5ccc(N[S](C)(=O)=O)cc5" H88 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1NC(=O)CCO)N2c3c4ccc(cc4ncc3C=CC2=O)c5ccc(cc5)NS(=O)(=O)C" H88 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1NC(=O)CCO)N2c3c4ccc(cc4ncc3C=CC2=O)c5ccc(cc5)NS(=O)(=O)C" # _pdbx_chem_comp_identifier.comp_id H88 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[2-methyl-5-[8-[4-(methylsulfonylamino)phenyl]-2-oxidanylidene-benzo[h][1,6]naphthyridin-1-yl]phenyl]-3-oxidanyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H88 "Create component" 2018-11-23 EBI H88 "Initial release" 2020-05-27 RCSB ##