data_S43 # _chem_comp.id S43 _chem_comp.name "(4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H45 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-21 _chem_comp.pdbx_modified_date 2020-01-24 _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 503.674 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S43 _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 6QBH _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 S43 O2 O1 O 0 1 N N N 5.908 19.153 8.113 2.566 -2.790 2.032 O2 S43 1 S43 C7 C1 C 0 1 N N N 6.012 18.187 8.856 2.677 -3.045 0.853 C7 S43 2 S43 C3 C2 C 0 1 N N S 7.307 17.965 9.665 1.442 -3.138 -0.013 C3 S43 3 S43 C4 C3 C 0 1 N N N 7.296 18.661 11.046 1.788 -2.646 -1.421 C4 S43 4 S43 C5 C4 C 0 1 N N N 6.284 17.970 12.008 2.389 -1.241 -1.336 C5 S43 5 S43 C6 C5 C 0 1 N N N 6.974 20.167 10.953 2.803 -3.597 -2.059 C6 S43 6 S43 N N1 N 0 1 N N N 8.484 18.460 8.835 0.405 -2.293 0.601 N S43 7 S43 C2 C6 C 0 1 N N N 8.849 17.711 7.790 -0.903 -2.614 0.454 C2 S43 8 S43 O3 O2 O 0 1 N N N 8.343 16.624 7.539 -1.624 -2.789 1.412 O3 S43 9 S43 C1 C7 C 0 1 N N N 9.926 18.288 6.852 -1.508 -2.693 -0.927 C1 S43 10 S43 C C8 C 0 1 N N S 11.319 17.986 7.416 -1.722 -1.284 -1.478 C S43 11 S43 O O3 O 0 1 N N N 12.266 18.780 6.697 -0.504 -0.540 -1.393 O S43 12 S43 C19 C9 C 0 1 N N S 11.784 16.514 7.287 -2.809 -0.555 -0.690 C19 S43 13 S43 C21 C10 C 0 1 N N N 13.113 16.189 8.023 -4.180 -1.149 -1.020 C21 S43 14 S43 C22 C11 C 0 1 Y N N 13.563 14.738 8.031 -5.229 -0.507 -0.148 C22 S43 15 S43 C23 C12 C 0 1 Y N N 12.795 13.754 8.504 -5.878 0.636 -0.576 C23 S43 16 S43 C24 C13 C 0 1 Y N N 13.213 12.475 8.554 -6.840 1.225 0.224 C24 S43 17 S43 C25 C14 C 0 1 Y N N 14.444 12.143 8.173 -7.152 0.671 1.451 C25 S43 18 S43 C26 C15 C 0 1 Y N N 15.261 13.127 7.744 -6.503 -0.472 1.879 C26 S43 19 S43 C27 C16 C 0 1 Y N N 14.825 14.410 7.678 -5.545 -1.064 1.077 C27 S43 20 S43 N2 N2 N 0 1 N N N 11.915 16.150 5.894 -2.798 0.870 -1.087 N2 S43 21 S43 N1 N3 N 0 1 N N N 5.034 17.285 9.029 3.904 -3.220 0.297 N1 S43 22 S43 C8 C17 C 0 1 N N N 3.720 17.376 8.407 4.978 -2.328 0.793 C8 S43 23 S43 C9 C18 C 0 1 N N N 3.555 16.170 7.485 4.810 -0.950 0.152 C9 S43 24 S43 C10 C19 C 0 1 N N N 4.608 16.168 6.357 5.643 0.075 0.924 C10 S43 25 S43 C11 C20 C 0 1 N N N 4.373 17.326 5.372 5.801 1.346 0.088 C11 S43 26 S43 C12 C21 C 0 1 N N N 5.282 17.298 4.136 5.166 2.527 0.821 C12 S43 27 S43 C13 C22 C 0 1 N N N 6.468 18.239 4.360 4.547 3.485 -0.200 C13 S43 28 S43 C14 C23 C 0 1 N N N 7.817 17.552 4.154 3.678 4.514 0.523 C14 S43 29 S43 C15 C24 C 0 1 N N N 8.064 16.883 2.814 2.524 4.938 -0.389 C15 S43 30 S43 C16 C25 C 0 1 N N N 9.546 16.695 2.452 1.195 4.747 0.343 C16 S43 31 S43 C17 C26 C 0 1 N N N 9.938 15.287 1.951 0.301 3.803 -0.459 C17 S43 32 S43 C18 C27 C 0 1 N N N 10.602 14.372 2.981 -1.139 3.902 0.060 C18 S43 33 S43 O1 O4 O 0 1 N N N 11.440 15.085 3.931 -1.996 3.022 -0.705 O1 S43 34 S43 C20 C28 C 0 1 N N N 11.039 15.147 5.206 -2.060 1.727 -0.331 C20 S43 35 S43 O4 O5 O 0 1 N N N 10.117 14.548 5.747 -1.467 1.338 0.655 O4 S43 36 S43 H1 H1 H 0 1 N N N 7.428 16.884 9.828 1.112 -4.173 -0.058 H1 S43 37 S43 H2 H2 H 0 1 N N N 8.299 18.556 11.484 0.884 -2.618 -2.029 H2 S43 38 S43 H3 H3 H 0 1 N N N 6.295 18.482 12.982 3.472 -1.315 -1.237 H3 S43 39 S43 H4 H4 H 0 1 N N N 5.273 18.023 11.577 2.144 -0.686 -2.241 H4 S43 40 S43 H5 H5 H 0 1 N N N 6.569 16.916 12.145 1.979 -0.722 -0.470 H5 S43 41 S43 H6 H6 H 0 1 N N N 6.980 20.607 11.961 3.811 -3.302 -1.766 H6 S43 42 S43 H7 H7 H 0 1 N N N 7.732 20.666 10.331 2.609 -4.615 -1.720 H7 S43 43 S43 H8 H8 H 0 1 N N N 5.981 20.302 10.500 2.711 -3.552 -3.144 H8 S43 44 S43 H9 H9 H 0 1 N N N 8.963 19.308 9.062 0.662 -1.492 1.110 H9 S43 45 S43 H10 H10 H 0 1 N N N 9.793 19.377 6.769 -0.851 -3.251 -1.588 H10 S43 46 S43 H11 H11 H 0 1 N N N 9.827 17.830 5.857 -2.464 -3.216 -0.865 H11 S43 47 S43 H12 H12 H 0 1 N N N 11.332 18.261 8.481 -2.025 -1.346 -2.529 H12 S43 48 S43 H13 H13 H 0 1 N N N 13.140 18.610 7.029 0.199 -0.867 -1.972 H13 S43 49 S43 H14 H14 H 0 1 N N N 11.002 15.886 7.739 -2.619 -0.641 0.377 H14 S43 50 S43 H15 H15 H 0 1 N N N 13.909 16.780 7.546 -4.415 -0.962 -2.068 H15 S43 51 S43 H16 H16 H 0 1 N N N 12.998 16.506 9.070 -4.164 -2.223 -0.837 H16 S43 52 S43 H17 H17 H 0 1 N N N 11.803 13.992 8.859 -5.634 1.069 -1.535 H17 S43 53 S43 H18 H18 H 0 1 N N N 12.540 11.708 8.908 -7.347 2.118 -0.110 H18 S43 54 S43 H19 H19 H 0 1 N N N 14.779 11.117 8.206 -7.903 1.131 2.076 H19 S43 55 S43 H20 H20 H 0 1 N N N 16.273 12.891 7.450 -6.747 -0.905 2.838 H20 S43 56 S43 H21 H21 H 0 1 N N N 15.499 15.182 7.337 -5.038 -1.957 1.411 H21 S43 57 S43 H22 H22 H 0 1 N N N 12.633 16.594 5.358 -3.303 1.182 -1.860 H22 S43 58 S43 H23 H23 H 0 1 N N N 5.219 16.501 9.622 4.081 -3.871 -0.395 H23 S43 59 S43 H24 H24 H 0 1 N N N 3.646 18.306 7.824 4.906 -2.240 1.876 H24 S43 60 S43 H25 H25 H 0 1 N N N 2.938 17.365 9.181 5.948 -2.744 0.522 H25 S43 61 S43 H26 H26 H 0 1 N N N 2.551 16.199 7.036 5.150 -0.988 -0.883 H26 S43 62 S43 H27 H27 H 0 1 N N N 3.665 15.250 8.078 3.760 -0.660 0.179 H27 S43 63 S43 H28 H28 H 0 1 N N N 4.547 15.215 5.811 5.143 0.315 1.862 H28 S43 64 S43 H29 H29 H 0 1 N N N 5.609 16.273 6.801 6.628 -0.344 1.136 H29 S43 65 S43 H30 H30 H 0 1 N N N 4.546 18.272 5.905 6.862 1.544 -0.074 H30 S43 66 S43 H31 H31 H 0 1 N N N 3.328 17.282 5.032 5.310 1.209 -0.876 H31 S43 67 S43 H32 H32 H 0 1 N N N 4.713 17.627 3.254 4.392 2.165 1.497 H32 S43 68 S43 H33 H33 H 0 1 N N N 5.650 16.274 3.974 5.932 3.053 1.391 H33 S43 69 S43 H34 H34 H 0 1 N N N 6.389 19.078 3.653 5.340 3.999 -0.744 H34 S43 70 S43 H35 H35 H 0 1 N N N 6.423 18.622 5.390 3.935 2.918 -0.901 H35 S43 71 S43 H36 H36 H 0 1 N N N 7.916 16.780 4.931 3.279 4.073 1.436 H36 S43 72 S43 H37 H37 H 0 1 N N N 8.599 18.313 4.292 4.280 5.385 0.777 H37 S43 73 S43 H38 H38 H 0 1 N N N 7.596 17.499 2.032 2.644 5.988 -0.655 H38 S43 74 S43 H39 H39 H 0 1 N N N 7.588 15.892 2.833 2.534 4.332 -1.294 H39 S43 75 S43 H40 H40 H 0 1 N N N 10.144 16.913 3.349 1.376 4.321 1.330 H40 S43 76 S43 H41 H41 H 0 1 N N N 9.795 17.417 1.661 0.697 5.711 0.450 H41 S43 77 S43 H42 H42 H 0 1 N N N 9.023 14.788 1.597 0.324 4.079 -1.512 H42 S43 78 S43 H43 H43 H 0 1 N N N 10.637 15.411 1.110 0.656 2.779 -0.346 H43 S43 79 S43 H44 H44 H 0 1 N N N 9.814 13.845 3.538 -1.163 3.622 1.112 H44 S43 80 S43 H45 H45 H 0 1 N N N 11.226 13.640 2.447 -1.486 4.931 -0.048 H45 S43 81 # # 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 S43 C17 C16 SING N N 1 S43 C17 C18 SING N N 2 S43 C16 C15 SING N N 3 S43 C15 C14 SING N N 4 S43 C18 O1 SING N N 5 S43 O1 C20 SING N N 6 S43 C12 C13 SING N N 7 S43 C12 C11 SING N N 8 S43 C14 C13 SING N N 9 S43 C20 O4 DOUB N N 10 S43 C20 N2 SING N N 11 S43 C11 C10 SING N N 12 S43 N2 C19 SING N N 13 S43 C10 C9 SING N N 14 S43 O C SING N N 15 S43 C1 C SING N N 16 S43 C1 C2 SING N N 17 S43 C19 C SING N N 18 S43 C19 C21 SING N N 19 S43 C9 C8 SING N N 20 S43 O3 C2 DOUB N N 21 S43 C27 C26 DOUB Y N 22 S43 C27 C22 SING Y N 23 S43 C26 C25 SING Y N 24 S43 C2 N SING N N 25 S43 C21 C22 SING N N 26 S43 C22 C23 DOUB Y N 27 S43 O2 C7 DOUB N N 28 S43 C25 C24 DOUB Y N 29 S43 C8 N1 SING N N 30 S43 C23 C24 SING Y N 31 S43 N C3 SING N N 32 S43 C7 N1 SING N N 33 S43 C7 C3 SING N N 34 S43 C3 C4 SING N N 35 S43 C6 C4 SING N N 36 S43 C4 C5 SING N N 37 S43 C3 H1 SING N N 38 S43 C4 H2 SING N N 39 S43 C5 H3 SING N N 40 S43 C5 H4 SING N N 41 S43 C5 H5 SING N N 42 S43 C6 H6 SING N N 43 S43 C6 H7 SING N N 44 S43 C6 H8 SING N N 45 S43 N H9 SING N N 46 S43 C1 H10 SING N N 47 S43 C1 H11 SING N N 48 S43 C H12 SING N N 49 S43 O H13 SING N N 50 S43 C19 H14 SING N N 51 S43 C21 H15 SING N N 52 S43 C21 H16 SING N N 53 S43 C23 H17 SING N N 54 S43 C24 H18 SING N N 55 S43 C25 H19 SING N N 56 S43 C26 H20 SING N N 57 S43 C27 H21 SING N N 58 S43 N2 H22 SING N N 59 S43 N1 H23 SING N N 60 S43 C8 H24 SING N N 61 S43 C8 H25 SING N N 62 S43 C9 H26 SING N N 63 S43 C9 H27 SING N N 64 S43 C10 H28 SING N N 65 S43 C10 H29 SING N N 66 S43 C11 H30 SING N N 67 S43 C11 H31 SING N N 68 S43 C12 H32 SING N N 69 S43 C12 H33 SING N N 70 S43 C13 H34 SING N N 71 S43 C13 H35 SING N N 72 S43 C14 H36 SING N N 73 S43 C14 H37 SING N N 74 S43 C15 H38 SING N N 75 S43 C15 H39 SING N N 76 S43 C16 H40 SING N N 77 S43 C16 H41 SING N N 78 S43 C17 H42 SING N N 79 S43 C17 H43 SING N N 80 S43 C18 H44 SING N N 81 S43 C18 H45 SING N N 82 # # 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 S43 InChI InChI 1.03 "InChI=1S/C28H45N3O5/c1-21(2)26-27(34)29-17-13-8-6-4-3-5-7-9-14-18-36-28(35)30-23(24(32)20-25(33)31-26)19-22-15-11-10-12-16-22/h10-12,15-16,21,23-24,26,32H,3-9,13-14,17-20H2,1-2H3,(H,29,34)(H,30,35)(H,31,33)/t23-,24-,26-/m0/s1" S43 InChIKey InChI 1.03 ISMDILRWKSYCOD-GNKBHMEESA-N S43 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O" S43 SMILES CACTVS 3.385 "CC(C)[CH]1NC(=O)C[CH](O)[CH](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O" S43 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@H]1C(=O)NCCCCCCCCCCCOC(=O)N[C@H]([C@H](CC(=O)N1)O)Cc2ccccc2" S43 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1C(=O)NCCCCCCCCCCCOC(=O)NC(C(CC(=O)N1)O)Cc2ccccc2" # _pdbx_chem_comp_identifier.comp_id S43 _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 "(4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S43 "Create component" 2018-12-21 EBI S43 "Initial release" 2020-01-29 RCSB ##