data_HWE # _chem_comp.id HWE _chem_comp.name "(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H45 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-30 _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 487.675 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HWE _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 6QCB _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 HWE C1 C1 C 0 1 N N N 9.884 18.216 6.942 -1.409 2.706 0.422 C1 HWE 1 HWE N1 N1 N 0 1 N N N 4.977 17.281 9.090 4.248 2.712 -0.100 N1 HWE 2 HWE O1 O1 O 0 1 N N N 5.882 19.143 8.122 2.841 1.526 -1.380 O1 HWE 3 HWE C2 C2 C 0 1 N N N 8.740 17.654 7.780 -0.586 3.267 -0.695 C2 HWE 4 HWE O2 O2 O 0 1 N N N 8.236 16.528 7.556 -1.148 4.058 -1.461 O2 HWE 5 HWE O3 O3 O 0 1 N N N 10.434 14.219 6.117 -1.451 -1.434 1.110 O3 HWE 6 HWE C4 C3 C 0 1 N N N 7.203 18.693 11.076 1.490 2.589 1.389 C4 HWE 7 HWE C5 C4 C 0 1 N N N 6.278 17.965 12.053 1.650 1.067 1.379 C5 HWE 8 HWE C6 C5 C 0 1 N N N 6.888 20.161 10.980 2.452 3.196 2.412 C6 HWE 9 HWE C7 C6 C 0 1 N N N 5.968 18.174 8.891 3.000 2.398 -0.551 C7 HWE 10 HWE C13 C7 C 0 1 N N N 6.571 17.590 4.308 3.960 -3.831 0.387 C13 HWE 11 HWE C14 C8 C 0 1 N N N 7.402 17.688 3.021 2.774 -4.350 -0.430 C14 HWE 12 HWE C15 C9 C 0 1 N N N 8.194 16.466 2.620 1.567 -4.549 0.489 C15 HWE 13 HWE C16 C10 C 0 1 N N N 9.340 16.240 3.557 0.297 -4.663 -0.357 C16 HWE 14 HWE C17 C11 C 0 1 N N N 10.131 14.998 3.224 -0.837 -3.888 0.315 C17 HWE 15 HWE C18 C12 C 0 1 N N N 11.431 14.830 3.978 -1.489 -2.945 -0.697 C18 HWE 16 HWE C19 C13 C 0 1 N N S 11.680 16.411 7.398 -2.706 0.633 -0.110 C19 HWE 17 HWE C20 C14 C 0 1 N N N 11.175 15.003 5.453 -1.805 -1.627 -0.033 C20 HWE 18 HWE C21 C15 C 0 1 N N N 12.980 16.205 8.177 -3.711 0.514 1.035 C21 HWE 19 HWE C22 C16 C 0 1 Y N N 13.450 14.800 8.230 -5.050 0.094 0.486 C22 HWE 20 HWE C23 C17 C 0 1 Y N N 12.659 13.776 8.677 -5.363 -1.248 0.379 C23 HWE 21 HWE C24 C18 C 0 1 Y N N 13.160 12.459 8.751 -6.591 -1.634 -0.125 C24 HWE 22 HWE C25 C19 C 0 1 Y N N 14.467 12.196 8.379 -7.507 -0.677 -0.521 C25 HWE 23 HWE C26 C20 C 0 1 Y N N 15.271 13.256 7.970 -7.194 0.665 -0.414 C26 HWE 24 HWE C27 C21 C 0 1 Y N N 14.757 14.552 7.863 -5.968 1.051 0.095 C27 HWE 25 HWE C C22 C 0 1 N N S 11.267 17.923 7.504 -1.374 1.178 0.409 C HWE 26 HWE O O4 O 0 1 N N N 12.210 18.738 6.765 -0.320 0.722 -0.443 O HWE 27 HWE N2 N2 N 0 1 N N N 11.812 16.054 6.017 -2.482 -0.682 -0.737 N2 HWE 28 HWE N N3 N 0 1 N N N 8.352 18.373 8.871 0.700 2.991 -0.941 N HWE 29 HWE C3 C23 C 0 1 N N S 7.260 17.951 9.717 1.806 3.143 0.003 C3 HWE 30 HWE C8 C24 C 0 1 N N N 3.656 17.351 8.467 5.324 1.801 -0.560 C8 HWE 31 HWE C9 C25 C 0 1 N N N 3.558 16.259 7.421 5.260 0.515 0.266 C9 HWE 32 HWE C10 C26 C 0 1 N N N 4.519 16.294 6.238 5.585 -0.686 -0.626 C10 HWE 33 HWE C11 C27 C 0 1 N N N 4.270 17.484 5.342 5.605 -1.957 0.225 C11 HWE 34 HWE C12 C28 C 0 1 N N N 5.103 17.480 4.088 4.934 -3.099 -0.539 C12 HWE 35 HWE H1 H1 H 0 1 N N N 9.761 19.307 6.877 -1.074 3.082 1.385 H1 HWE 36 HWE H2 H2 H 0 1 N N N 9.821 17.780 5.934 -2.451 3.032 0.289 H2 HWE 37 HWE H3 H3 H 0 1 N N N 5.159 16.516 9.708 4.422 3.466 0.484 H3 HWE 38 HWE H4 H4 H 0 1 N N N 8.215 18.620 11.502 0.465 2.845 1.658 H4 HWE 39 HWE H5 H5 H 0 1 N N N 6.253 18.508 13.009 2.411 0.787 0.651 H5 HWE 40 HWE H6 H6 H 0 1 N N N 5.263 17.918 11.631 1.951 0.727 2.370 H6 HWE 41 HWE H7 H7 H 0 1 N N N 6.653 16.945 12.221 0.700 0.604 1.110 H7 HWE 42 HWE H8 H8 H 0 1 N N N 6.869 20.599 11.989 3.466 2.856 2.204 H8 HWE 43 HWE H9 H9 H 0 1 N N N 7.659 20.663 10.377 2.413 4.284 2.346 H9 HWE 44 HWE H10 H10 H 0 1 N N N 5.905 20.295 10.504 2.162 2.882 3.415 H10 HWE 45 HWE H11 H11 H 0 1 N N N 6.903 16.701 4.864 3.600 -3.145 1.153 H11 HWE 46 HWE H12 H12 H 0 1 N N N 6.762 18.491 4.910 4.470 -4.670 0.861 H12 HWE 47 HWE H13 H13 H 0 1 N N N 8.113 18.517 3.148 2.525 -3.628 -1.207 H13 HWE 48 HWE H14 H14 H 0 1 N N N 6.711 17.920 2.197 3.040 -5.302 -0.891 H14 HWE 49 HWE H15 H15 H 0 1 N N N 7.534 15.586 2.640 1.699 -5.460 1.071 H15 HWE 50 HWE H16 H16 H 0 1 N N N 8.584 16.608 1.601 1.481 -3.697 1.163 H16 HWE 51 HWE H17 H17 H 0 1 N N N 10.012 17.109 3.506 0.483 -4.255 -1.350 H17 HWE 52 HWE H18 H18 H 0 1 N N N 8.945 16.142 4.579 0.015 -5.713 -0.445 H18 HWE 53 HWE H19 H19 H 0 1 N N N 9.498 14.125 3.442 -1.584 -4.591 0.688 H19 HWE 54 HWE H20 H20 H 0 1 N N N 10.364 15.023 2.149 -0.437 -3.314 1.150 H20 HWE 55 HWE H21 H21 H 0 1 N N N 11.838 13.825 3.791 -0.806 -2.772 -1.529 H21 HWE 56 HWE H22 H22 H 0 1 N N N 12.153 15.587 3.639 -2.411 -3.391 -1.071 H22 HWE 57 HWE H23 H23 H 0 1 N N N 10.890 15.807 7.868 -3.102 1.324 -0.862 H23 HWE 58 HWE H24 H24 H 0 1 N N N 13.765 16.812 7.702 -3.361 -0.232 1.749 H24 HWE 59 HWE H25 H25 H 0 1 N N N 12.821 16.553 9.208 -3.809 1.478 1.534 H25 HWE 60 HWE H26 H26 H 0 1 N N N 11.641 13.978 8.976 -4.648 -1.996 0.688 H26 HWE 61 HWE H27 H27 H 0 1 N N N 12.525 11.657 9.097 -6.836 -2.682 -0.209 H27 HWE 62 HWE H28 H28 H 0 1 N N N 14.855 11.189 8.406 -8.466 -0.978 -0.915 H28 HWE 63 HWE H29 H29 H 0 1 N N N 16.309 13.075 7.731 -7.909 1.413 -0.724 H29 HWE 64 HWE H30 H30 H 0 1 N N N 15.379 15.354 7.495 -5.723 2.099 0.178 H30 HWE 65 HWE H31 H31 H 0 1 N N N 11.284 18.208 8.566 -1.203 0.812 1.423 H31 HWE 66 HWE H32 H32 H 0 1 N N N 13.089 18.580 7.090 0.523 1.174 -0.302 H32 HWE 67 HWE H33 H33 H 0 1 N N N 12.407 16.612 5.439 -2.812 -0.872 -1.636 H33 HWE 68 HWE H34 H34 H 0 1 N N N 8.838 19.218 9.092 0.923 2.656 -1.858 H34 HWE 69 HWE H35 H35 H 0 1 N N N 7.352 16.874 9.921 2.073 4.202 0.094 H35 HWE 70 HWE H36 H36 H 0 1 N N N 3.522 18.334 7.991 5.179 1.566 -1.615 H36 HWE 71 HWE H37 H37 H 0 1 N N N 2.878 17.204 9.230 6.293 2.279 -0.422 H37 HWE 72 HWE H38 H38 H 0 1 N N N 2.538 16.293 7.011 5.984 0.570 1.079 H38 HWE 73 HWE H39 H39 H 0 1 N N N 3.714 15.300 7.937 4.259 0.398 0.681 H39 HWE 74 HWE H40 H40 H 0 1 N N N 4.391 15.373 5.649 4.826 -0.777 -1.402 H40 HWE 75 HWE H41 H41 H 0 1 N N N 5.550 16.346 6.619 6.562 -0.541 -1.087 H41 HWE 76 HWE H42 H42 H 0 1 N N N 4.498 18.399 5.908 6.638 -2.227 0.448 H42 HWE 77 HWE H43 H43 H 0 1 N N N 3.208 17.486 5.054 5.070 -1.778 1.157 H43 HWE 78 HWE H44 H44 H 0 1 N N N 4.787 18.330 3.465 5.696 -3.798 -0.888 H44 HWE 79 HWE H45 H45 H 0 1 N N N 4.908 16.540 3.552 4.392 -2.699 -1.395 H45 HWE 80 # # 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 HWE C15 C14 SING N N 1 HWE C15 C16 SING N N 2 HWE C14 C13 SING N N 3 HWE C17 C16 SING N N 4 HWE C17 C18 SING N N 5 HWE C18 C20 SING N N 6 HWE C12 C13 SING N N 7 HWE C12 C11 SING N N 8 HWE C11 C10 SING N N 9 HWE C20 N2 SING N N 10 HWE C20 O3 DOUB N N 11 HWE N2 C19 SING N N 12 HWE C10 C9 SING N N 13 HWE O C SING N N 14 HWE C1 C SING N N 15 HWE C1 C2 SING N N 16 HWE C19 C SING N N 17 HWE C19 C21 SING N N 18 HWE C9 C8 SING N N 19 HWE O2 C2 DOUB N N 20 HWE C2 N SING N N 21 HWE C27 C26 DOUB Y N 22 HWE C27 C22 SING Y N 23 HWE C26 C25 SING Y N 24 HWE O1 C7 DOUB N N 25 HWE C21 C22 SING N N 26 HWE C22 C23 DOUB Y N 27 HWE C25 C24 DOUB Y N 28 HWE C8 N1 SING N N 29 HWE C23 C24 SING Y N 30 HWE N C3 SING N N 31 HWE C7 N1 SING N N 32 HWE C7 C3 SING N N 33 HWE C3 C4 SING N N 34 HWE C6 C4 SING N N 35 HWE C4 C5 SING N N 36 HWE C1 H1 SING N N 37 HWE C1 H2 SING N N 38 HWE N1 H3 SING N N 39 HWE C4 H4 SING N N 40 HWE C5 H5 SING N N 41 HWE C5 H6 SING N N 42 HWE C5 H7 SING N N 43 HWE C6 H8 SING N N 44 HWE C6 H9 SING N N 45 HWE C6 H10 SING N N 46 HWE C13 H11 SING N N 47 HWE C13 H12 SING N N 48 HWE C14 H13 SING N N 49 HWE C14 H14 SING N N 50 HWE C15 H15 SING N N 51 HWE C15 H16 SING N N 52 HWE C16 H17 SING N N 53 HWE C16 H18 SING N N 54 HWE C17 H19 SING N N 55 HWE C17 H20 SING N N 56 HWE C18 H21 SING N N 57 HWE C18 H22 SING N N 58 HWE C19 H23 SING N N 59 HWE C21 H24 SING N N 60 HWE C21 H25 SING N N 61 HWE C23 H26 SING N N 62 HWE C24 H27 SING N N 63 HWE C25 H28 SING N N 64 HWE C26 H29 SING N N 65 HWE C27 H30 SING N N 66 HWE C H31 SING N N 67 HWE O H32 SING N N 68 HWE N2 H33 SING N N 69 HWE N H34 SING N N 70 HWE C3 H35 SING N N 71 HWE C8 H36 SING N N 72 HWE C8 H37 SING N N 73 HWE C9 H38 SING N N 74 HWE C9 H39 SING N N 75 HWE C10 H40 SING N N 76 HWE C10 H41 SING N N 77 HWE C11 H42 SING N N 78 HWE C11 H43 SING N N 79 HWE C12 H44 SING N N 80 HWE C12 H45 SING N N 81 # # 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 HWE InChI InChI 1.03 "InChI=1S/C28H45N3O4/c1-21(2)27-28(35)29-18-14-9-7-5-3-4-6-8-13-17-25(33)30-23(24(32)20-26(34)31-27)19-22-15-11-10-12-16-22/h10-12,15-16,21,23-24,27,32H,3-9,13-14,17-20H2,1-2H3,(H,29,35)(H,30,33)(H,31,34)/t23-,24-,27-/m0/s1" HWE InChIKey InChI 1.03 FTRRUFDJLIEMLS-DPZBCOQUSA-N HWE SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O" HWE SMILES CACTVS 3.385 "CC(C)[CH]1NC(=O)C[CH](O)[CH](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O" HWE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@H]1C(=O)NCCCCCCCCCCCC(=O)N[C@H]([C@H](CC(=O)N1)O)Cc2ccccc2" HWE SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1C(=O)NCCCCCCCCCCCC(=O)NC(C(CC(=O)N1)O)Cc2ccccc2" # _pdbx_chem_comp_identifier.comp_id HWE _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 "(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-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 HWE "Create component" 2018-12-30 EBI HWE "Initial release" 2020-01-29 RCSB ##