data_H2E # _chem_comp.id H2E _chem_comp.name "2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H32 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-08 _chem_comp.pdbx_modified_date 2019-03-15 _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 520.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H2E _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 6I3U _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 H2E C1 C1 C 0 1 Y N N 16.983 11.584 77.326 0.641 2.156 -1.966 C1 H2E 1 H2E C2 C2 C 0 1 Y N N 18.313 11.939 77.588 1.510 1.564 -1.070 C2 H2E 2 H2E C3 C3 C 0 1 Y N N 18.294 9.782 79.274 -0.446 -0.363 -0.794 C3 H2E 3 H2E C4 C4 C 0 1 Y N N 16.968 9.593 78.880 -1.158 0.402 -1.699 C4 H2E 4 H2E C5 C5 C 0 1 N N N 16.196 10.735 78.287 -0.531 1.447 -2.563 C5 H2E 5 H2E C10 C6 C 0 1 N N R 15.249 5.713 79.509 -5.103 -1.995 -0.424 C10 H2E 6 H2E C11 C7 C 0 1 N N N 15.154 4.208 79.249 -6.594 -1.693 -0.262 C11 H2E 7 H2E C12 C8 C 0 1 N N N 16.053 4.433 76.981 -6.495 -0.649 1.921 C12 H2E 8 H2E C13 C9 C 0 1 N N N 17.046 3.856 76.006 -6.622 0.688 2.656 C13 H2E 9 H2E C14 C10 C 0 1 N N N 16.927 1.773 77.031 -8.216 1.448 1.038 C14 H2E 10 H2E C24 C11 C 0 1 N N N 23.149 13.508 77.295 5.296 0.407 2.090 C24 H2E 11 H2E C25 C12 C 0 1 N N N 22.563 12.254 77.467 5.019 -0.108 0.860 C25 H2E 12 H2E C6 C13 C 0 1 Y N N 16.373 8.347 79.058 -2.524 0.184 -1.839 C6 H2E 13 H2E C16 C14 C 0 1 N N N 14.343 6.186 80.651 -4.929 -3.366 -1.080 C16 H2E 14 H2E C15 C15 C 0 1 N N N 15.927 2.286 78.033 -8.105 0.119 0.287 C15 H2E 15 H2E S1 S1 S 0 1 N N N 19.083 11.333 79.059 1.274 -0.096 -0.534 S1 H2E 16 H2E C7 C16 C 0 1 Y N N 17.113 7.298 79.608 -3.164 -0.794 -1.099 C7 H2E 17 H2E C8 C17 C 0 1 Y N N 18.444 7.500 79.994 -2.442 -1.571 -0.205 C8 H2E 18 H2E C9 C18 C 0 1 Y N N 19.022 8.735 79.828 -1.088 -1.355 -0.055 C9 H2E 19 H2E O1 O1 O 0 1 N N N 16.642 6.025 79.822 -4.501 -0.993 -1.247 O1 H2E 20 H2E N1 N1 N 0 1 N N N 16.131 3.722 78.271 -6.762 -0.442 0.490 N1 H2E 21 H2E O2 O2 O 0 1 N N N 16.831 2.467 75.796 -7.923 1.234 2.422 O2 H2E 22 H2E C17 C19 C 0 1 Y N N 19.006 12.783 76.701 2.605 2.290 -0.566 C17 H2E 23 H2E C18 C20 C 0 1 Y N N 18.372 13.214 75.541 2.806 3.612 -0.960 C18 H2E 24 H2E C19 C21 C 0 1 Y N N 17.060 12.859 75.286 1.926 4.196 -1.846 C19 H2E 25 H2E C20 C22 C 0 1 Y N N 16.368 12.063 76.171 0.858 3.476 -2.345 C20 H2E 26 H2E C21 C23 C 0 1 N N N 20.420 13.133 76.907 3.540 1.652 0.380 C21 H2E 27 H2E C22 C24 C 0 1 N N N 20.946 14.402 76.733 3.759 2.221 1.597 C22 H2E 28 H2E C23 C25 C 0 1 N N N 22.338 14.640 76.936 4.662 1.602 2.494 C23 H2E 29 H2E O3 O3 O 0 1 N N N 21.235 12.077 77.229 4.160 0.509 0.033 O3 H2E 30 H2E N2 N2 N 0 1 N N N 23.318 11.133 77.753 5.627 -1.273 0.460 N2 H2E 31 H2E C26 C26 C 0 1 N N N 24.782 11.108 77.876 5.968 -2.323 1.433 C26 H2E 32 H2E C27 C27 C 0 1 N N N 25.207 10.037 78.857 5.421 -3.658 0.916 C27 H2E 33 H2E O4 O4 O 0 1 N N N 24.613 8.780 78.555 5.873 -3.865 -0.424 O4 H2E 34 H2E C28 C28 C 0 1 N N N 23.206 8.874 78.683 5.410 -2.884 -1.356 C28 H2E 35 H2E C29 C29 C 0 1 N N N 22.621 9.837 77.680 5.951 -1.511 -0.956 C29 H2E 36 H2E O5 O5 O 0 1 N N N 22.836 15.796 76.809 4.888 2.090 3.592 O5 H2E 37 H2E H1 H1 H 0 1 N N N 15.847 11.378 79.109 -1.291 2.189 -2.808 H1 H2E 38 H2E H2 H2 H 0 1 N N N 15.329 10.322 77.751 -0.209 0.976 -3.491 H2 H2E 39 H2E H3 H3 H 0 1 N N N 14.955 6.243 78.591 -4.624 -1.996 0.555 H3 H2E 40 H2E H4 H4 H 0 1 N N N 14.145 3.982 78.875 -7.053 -1.589 -1.246 H4 H2E 41 H2E H5 H5 H 0 1 N N N 15.320 3.679 80.199 -7.074 -2.509 0.278 H5 H2E 42 H2E H6 H6 H 0 1 N N N 16.277 5.498 77.140 -5.486 -1.041 2.050 H6 H2E 43 H2E H7 H7 H 0 1 N N N 15.038 4.329 76.570 -7.216 -1.358 2.327 H7 H2E 44 H2E H8 H8 H 0 1 N N N 18.061 4.004 76.402 -6.481 0.530 3.726 H8 H2E 45 H2E H9 H9 H 0 1 N N N 16.948 4.381 75.044 -5.865 1.380 2.288 H9 H2E 46 H2E H10 H10 H 0 1 N N N 16.740 0.703 76.855 -7.506 2.162 0.622 H10 H2E 47 H2E H11 H11 H 0 1 N N N 17.940 1.906 77.438 -9.228 1.840 0.937 H11 H2E 48 H2E H12 H12 H 0 1 N N N 24.213 13.629 77.432 5.988 -0.095 2.750 H12 H2E 49 H2E H13 H13 H 0 1 N N N 15.343 8.192 78.772 -3.093 0.786 -2.533 H13 H2E 50 H2E H14 H14 H 0 1 N N N 14.458 7.272 80.786 -3.866 -3.581 -1.195 H14 H2E 51 H2E H15 H15 H 0 1 N N N 13.295 5.956 80.407 -5.388 -4.130 -0.452 H15 H2E 52 H2E H16 H16 H 0 1 N N N 14.625 5.669 81.580 -5.407 -3.364 -2.059 H16 H2E 53 H2E H17 H17 H 0 1 N N N 14.910 2.124 77.646 -8.852 -0.578 0.667 H17 H2E 54 H2E H18 H18 H 0 1 N N N 16.050 1.740 78.980 -8.272 0.287 -0.777 H18 H2E 55 H2E H19 H19 H 0 1 N N N 19.014 6.688 80.421 -2.937 -2.340 0.370 H19 H2E 56 H2E H20 H20 H 0 1 N N N 20.047 8.893 80.129 -0.522 -1.958 0.639 H20 H2E 57 H2E H22 H22 H 0 1 N N N 18.908 13.830 74.834 3.643 4.175 -0.573 H22 H2E 58 H2E H23 H23 H 0 1 N N N 16.575 13.208 74.387 2.073 5.221 -2.153 H23 H2E 59 H2E H24 H24 H 0 1 N N N 15.339 11.807 75.968 0.178 3.947 -3.040 H24 H2E 60 H2E H25 H25 H 0 1 N N N 20.299 15.216 76.442 3.252 3.134 1.873 H25 H2E 61 H2E H26 H26 H 0 1 N N N 25.226 10.896 76.892 7.050 -2.387 1.541 H26 H2E 62 H2E H27 H27 H 0 1 N N N 25.133 12.087 78.233 5.516 -2.090 2.398 H27 H2E 63 H2E H28 H28 H 0 1 N N N 26.301 9.932 78.818 5.779 -4.469 1.550 H28 H2E 64 H2E H29 H29 H 0 1 N N N 24.903 10.341 79.870 4.331 -3.637 0.934 H29 H2E 65 H2E H30 H30 H 0 1 N N N 22.962 9.223 79.697 5.760 -3.138 -2.356 H30 H2E 66 H2E H31 H31 H 0 1 N N N 22.765 7.879 78.522 4.320 -2.860 -1.347 H31 H2E 67 H2E H32 H32 H 0 1 N N N 21.553 9.986 77.899 5.488 -0.741 -1.573 H32 H2E 68 H2E H33 H33 H 0 1 N N N 22.733 9.421 76.668 7.032 -1.492 -1.093 H33 H2E 69 # # 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 H2E C19 C18 DOUB Y N 1 H2E C19 C20 SING Y N 2 H2E C18 C17 SING Y N 3 H2E O2 C13 SING N N 4 H2E O2 C14 SING N N 5 H2E C13 C12 SING N N 6 H2E C20 C1 DOUB Y N 7 H2E C17 C21 SING N N 8 H2E C17 C2 DOUB Y N 9 H2E C22 C21 DOUB N N 10 H2E C22 C23 SING N N 11 H2E O5 C23 DOUB N N 12 H2E C21 O3 SING N N 13 H2E C23 C24 SING N N 14 H2E C12 N1 SING N N 15 H2E C14 C15 SING N N 16 H2E O3 C25 SING N N 17 H2E C24 C25 DOUB N N 18 H2E C1 C2 SING Y N 19 H2E C1 C5 SING N N 20 H2E C25 N2 SING N N 21 H2E C2 S1 SING N N 22 H2E C29 N2 SING N N 23 H2E C29 C28 SING N N 24 H2E N2 C26 SING N N 25 H2E C26 C27 SING N N 26 H2E C15 N1 SING N N 27 H2E N1 C11 SING N N 28 H2E C5 C4 SING N N 29 H2E O4 C28 SING N N 30 H2E O4 C27 SING N N 31 H2E C4 C6 DOUB Y N 32 H2E C4 C3 SING Y N 33 H2E C6 C7 SING Y N 34 H2E S1 C3 SING N N 35 H2E C11 C10 SING N N 36 H2E C3 C9 DOUB Y N 37 H2E C10 O1 SING N N 38 H2E C10 C16 SING N N 39 H2E C7 O1 SING N N 40 H2E C7 C8 DOUB Y N 41 H2E C9 C8 SING Y N 42 H2E C5 H1 SING N N 43 H2E C5 H2 SING N N 44 H2E C10 H3 SING N N 45 H2E C11 H4 SING N N 46 H2E C11 H5 SING N N 47 H2E C12 H6 SING N N 48 H2E C12 H7 SING N N 49 H2E C13 H8 SING N N 50 H2E C13 H9 SING N N 51 H2E C14 H10 SING N N 52 H2E C14 H11 SING N N 53 H2E C24 H12 SING N N 54 H2E C6 H13 SING N N 55 H2E C16 H14 SING N N 56 H2E C16 H15 SING N N 57 H2E C16 H16 SING N N 58 H2E C15 H17 SING N N 59 H2E C15 H18 SING N N 60 H2E C8 H19 SING N N 61 H2E C9 H20 SING N N 62 H2E C18 H22 SING N N 63 H2E C19 H23 SING N N 64 H2E C20 H24 SING N N 65 H2E C22 H25 SING N N 66 H2E C26 H26 SING N N 67 H2E C26 H27 SING N N 68 H2E C27 H28 SING N N 69 H2E C27 H29 SING N N 70 H2E C28 H30 SING N N 71 H2E C28 H31 SING N N 72 H2E C29 H32 SING N N 73 H2E C29 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 H2E InChI InChI 1.03 "InChI=1S/C29H32N2O5S/c1-20(19-30-7-11-33-12-8-30)35-24-5-6-27-22(16-24)15-21-3-2-4-25(29(21)37-27)26-17-23(32)18-28(36-26)31-9-13-34-14-10-31/h2-6,16-18,20H,7-15,19H2,1H3/t20-/m1/s1" H2E InChIKey InChI 1.03 HRZBUHAVTBTHTM-HXUWFJFHSA-N H2E SMILES_CANONICAL CACTVS 3.385 "C[C@H](CN1CCOCC1)Oc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6" H2E SMILES CACTVS 3.385 "C[CH](CN1CCOCC1)Oc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6" H2E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CN1CCOCC1)Oc2ccc3c(c2)Cc4cccc(c4S3)C5=CC(=O)C=C(O5)N6CCOCC6" H2E SMILES "OpenEye OEToolkits" 2.0.6 "CC(CN1CCOCC1)Oc2ccc3c(c2)Cc4cccc(c4S3)C5=CC(=O)C=C(O5)N6CCOCC6" # _pdbx_chem_comp_identifier.comp_id H2E _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 "2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-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 H2E "Create component" 2018-11-08 EBI H2E "Initial release" 2019-03-20 RCSB ##