data_HE0 # _chem_comp.id HE0 _chem_comp.name "(2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H28 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Penicillin analog, bound/open form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-28 _chem_comp.pdbx_modified_date 2021-03-13 _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 432.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HE0 _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 1PWG _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 HE0 S1 S1 S 0 1 N N N 18.281 -12.643 41.419 -4.279 -1.398 0.290 S1 HE0 1 HE0 C2 C2 C 0 1 N N N 18.939 -10.945 41.664 -6.075 -1.292 -0.078 C2 HE0 2 HE0 C3 C3 C 0 1 N N S 18.215 -9.962 40.700 -6.379 0.213 0.045 C3 HE0 3 HE0 N4 N4 N 0 1 N N N 17.003 -10.658 40.378 -5.219 0.995 0.483 N4 HE0 4 HE0 C5 C5 C 0 1 N N R 16.857 -12.088 40.445 -3.951 0.389 -0.012 C5 HE0 5 HE0 C6 C6 C 0 1 N N R 16.714 -12.638 39.010 -2.752 0.876 0.804 C6 HE0 6 HE0 C7 C7 C 0 1 N N N 16.362 -11.463 38.164 -2.938 0.491 2.249 C7 HE0 7 HE0 N8 N8 N 0 1 N N N 17.889 -13.231 38.416 -1.528 0.259 0.288 N8 HE0 8 HE0 C9 C9 C 0 1 N N N 18.229 -14.493 38.764 -0.338 0.867 0.469 C9 HE0 9 HE0 O10 O10 O 0 1 N N N 17.563 -15.174 39.510 -0.282 1.925 1.059 O10 HE0 10 HE0 C11 C11 C 0 1 N N N 19.585 -14.900 38.291 0.921 0.232 -0.062 C11 HE0 11 HE0 C12 C12 C 0 1 N N N 19.651 -16.233 37.580 2.121 1.120 0.276 C12 HE0 12 HE0 C13 C13 C 0 1 N N N 21.058 -16.787 37.503 3.399 0.475 -0.263 C13 HE0 13 HE0 C14 C14 C 0 1 N N N 22.025 -15.752 36.891 4.599 1.363 0.074 C14 HE0 14 HE0 C15 C15 C 0 1 N N S 23.450 -16.294 36.705 5.878 0.719 -0.465 C15 HE0 15 HE0 C16 C16 C 0 1 N N N 24.262 -15.251 35.975 7.042 1.649 -0.242 C16 HE0 16 HE0 O17 O17 O 0 1 N N N 24.135 -15.173 34.773 7.979 1.294 0.434 O17 HE0 17 HE0 O18 O18 O 0 1 N N N 24.979 -14.424 36.728 7.038 2.873 -0.793 O18 HE0 18 HE0 N19 N19 N 0 1 N N N 24.001 -16.707 37.981 6.121 -0.544 0.237 N19 HE0 19 HE0 C20 C20 C 0 1 N N N 24.515 -17.932 38.191 6.844 -1.515 -0.355 C20 HE0 20 HE0 O21 O21 O 0 1 N N N 24.579 -18.814 37.365 7.294 -1.344 -1.469 O21 HE0 21 HE0 C22 C22 C 0 1 N N N 25.053 -18.134 39.566 7.095 -2.815 0.366 C22 HE0 22 HE0 N23 N23 N 0 1 N N N 25.848 -19.378 39.631 7.901 -3.700 -0.485 N23 HE0 23 HE0 C24 C24 C 0 1 N N N 18.494 -10.412 43.054 -6.364 -1.786 -1.497 C24 HE0 24 HE0 C25 C25 C 0 1 N N N 20.446 -10.924 41.592 -6.883 -2.094 0.944 C25 HE0 25 HE0 C26 C26 C 0 1 N N N 17.810 -8.420 40.962 -6.834 0.729 -1.297 C26 HE0 26 HE0 O27 O27 O 0 1 N N N 16.665 -8.194 41.446 -8.099 0.532 -1.697 O27 HE0 27 HE0 O28 O28 O 0 1 N N N 18.789 -7.722 41.163 -6.059 1.319 -2.011 O28 HE0 28 HE0 O29 O29 O 0 1 N N N 17.047 -10.864 37.406 -2.131 -0.225 2.792 O29 HE0 29 HE0 H3 H3 H 0 1 N N N 18.825 -9.943 39.785 -7.186 0.351 0.765 H3 HE0 30 HE0 HN4 HN4 H 0 1 N N N 16.305 -10.285 40.989 -5.299 1.957 0.189 HN4 HE0 31 HE0 H5 H5 H 0 1 N N N 15.963 -12.359 41.026 -3.809 0.588 -1.074 H5 HE0 32 HE0 H6 H6 H 0 1 N N N 15.883 -13.358 38.993 -2.674 1.960 0.724 H6 HE0 33 HE0 H7 H7 H 0 1 N N N 15.345 -11.110 38.254 -3.793 0.855 2.799 H7 HE0 34 HE0 HN8 HN8 H 0 1 N N N 18.441 -12.718 37.759 -1.572 -0.588 -0.183 HN8 HE0 35 HE0 H11 H11 H 0 1 N N N 19.949 -14.127 37.598 1.054 -0.748 0.396 H11 HE0 36 HE0 H11A H11A H 0 0 N N N 20.249 -14.949 39.166 0.844 0.121 -1.143 H11A HE0 37 HE0 H12 H12 H 0 1 N N N 19.019 -16.952 38.122 1.987 2.100 -0.182 H12 HE0 38 HE0 H12A H12A H 0 0 N N N 19.267 -16.105 36.557 2.198 1.231 1.357 H12A HE0 39 HE0 H13 H13 H 0 1 N N N 21.400 -17.044 38.517 3.533 -0.505 0.194 H13 HE0 40 HE0 H13A H13A H 0 0 N N N 21.055 -17.691 36.877 3.322 0.364 -1.345 H13A HE0 41 HE0 H14 H14 H 0 1 N N N 21.635 -15.447 35.908 4.466 2.343 -0.383 H14 HE0 42 HE0 H14A H14A H 0 0 N N N 22.068 -14.877 37.556 4.676 1.474 1.156 H14A HE0 43 HE0 H15 H15 H 0 1 N N N 23.382 -17.178 36.054 5.766 0.526 -1.532 H15 HE0 44 HE0 HO18 HO18 H 0 0 N N N 25.378 -13.760 36.178 7.807 3.434 -0.622 HO18 HE0 45 HE0 HN19 HN19 H 0 0 N N N 23.999 -16.053 38.737 5.762 -0.682 1.127 HN19 HE0 46 HE0 H22 H22 H 0 1 N N N 25.693 -17.280 39.834 7.629 -2.617 1.295 H22 HE0 47 HE0 H22A H22A H 0 0 N N N 24.216 -18.201 40.276 6.142 -3.295 0.590 H22A HE0 48 HE0 HN23 HN23 H 0 0 N N N 26.202 -19.500 40.558 8.762 -3.251 -0.760 HN23 HE0 49 HE0 HN2A HN2A H 0 0 N N N 25.269 -20.157 39.390 8.083 -4.578 -0.023 HN2A HE0 50 HE0 H24 H24 H 0 1 N N N 18.888 -9.395 43.201 -6.068 -2.831 -1.586 H24 HE0 51 HE0 H24A H24A H 0 0 N N N 17.395 -10.390 43.104 -7.429 -1.691 -1.706 H24A HE0 52 HE0 H24B H24B H 0 0 N N N 18.883 -11.073 43.842 -5.799 -1.187 -2.212 H24B HE0 53 HE0 H25 H25 H 0 1 N N N 20.806 -9.896 41.742 -6.684 -1.711 1.945 H25 HE0 54 HE0 H25A H25A H 0 0 N N N 20.860 -11.576 42.376 -7.946 -1.997 0.723 H25A HE0 55 HE0 H25B H25B H 0 0 N N N 20.771 -11.286 40.605 -6.595 -3.144 0.892 H25B HE0 56 HE0 HO27 HO27 H 0 0 N N N 16.696 -7.408 41.979 -8.344 0.880 -2.566 HO27 HE0 57 # # 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 HE0 C5 S1 SING N N 1 HE0 S1 C2 SING N N 2 HE0 C3 C2 SING N N 3 HE0 C25 C2 SING N N 4 HE0 C2 C24 SING N N 5 HE0 N4 C3 SING N N 6 HE0 C3 C26 SING N N 7 HE0 C3 H3 SING N N 8 HE0 N4 C5 SING N N 9 HE0 N4 HN4 SING N N 10 HE0 C6 C5 SING N N 11 HE0 C5 H5 SING N N 12 HE0 C7 C6 SING N N 13 HE0 N8 C6 SING N N 14 HE0 C6 H6 SING N N 15 HE0 O29 C7 DOUB N N 16 HE0 C7 H7 SING N N 17 HE0 N8 C9 SING N N 18 HE0 N8 HN8 SING N N 19 HE0 C11 C9 SING N N 20 HE0 C9 O10 DOUB N N 21 HE0 C12 C11 SING N N 22 HE0 C11 H11 SING N N 23 HE0 C11 H11A SING N N 24 HE0 C13 C12 SING N N 25 HE0 C12 H12 SING N N 26 HE0 C12 H12A SING N N 27 HE0 C14 C13 SING N N 28 HE0 C13 H13 SING N N 29 HE0 C13 H13A SING N N 30 HE0 C15 C14 SING N N 31 HE0 C14 H14 SING N N 32 HE0 C14 H14A SING N N 33 HE0 C16 C15 SING N N 34 HE0 C15 N19 SING N N 35 HE0 C15 H15 SING N N 36 HE0 O17 C16 DOUB N N 37 HE0 C16 O18 SING N N 38 HE0 O18 HO18 SING N N 39 HE0 N19 C20 SING N N 40 HE0 N19 HN19 SING N N 41 HE0 O21 C20 DOUB N N 42 HE0 C20 C22 SING N N 43 HE0 C22 N23 SING N N 44 HE0 C22 H22 SING N N 45 HE0 C22 H22A SING N N 46 HE0 N23 HN23 SING N N 47 HE0 N23 HN2A SING N N 48 HE0 C24 H24 SING N N 49 HE0 C24 H24A SING N N 50 HE0 C24 H24B SING N N 51 HE0 C25 H25 SING N N 52 HE0 C25 H25A SING N N 53 HE0 C25 H25B SING N N 54 HE0 C26 O28 DOUB N N 55 HE0 C26 O27 SING N N 56 HE0 O27 HO27 SING N N 57 # # 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 HE0 SMILES ACDLabs 12.01 "O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)NC(=O)CN" HE0 InChI InChI 1.03 "InChI=1S/C17H28N4O7S/c1-17(2)13(16(27)28)21-14(29-17)10(8-22)20-11(23)6-4-3-5-9(15(25)26)19-12(24)7-18/h8-10,13-14,21H,3-7,18H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)(H,27,28)/t9-,10+,13-,14+/m0/s1" HE0 InChIKey InChI 1.03 GWAZTQMEPPXKKK-GIFSMMMISA-N HE0 SMILES_CANONICAL CACTVS 3.370 "CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](NC(=O)CN)C(O)=O)C=O" HE0 SMILES CACTVS 3.370 "CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](NC(=O)CN)C(O)=O)C=O" HE0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN)C(=O)O)C" HE0 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(NC(S1)C(C=O)NC(=O)CCCCC(C(=O)O)NC(=O)CN)C(=O)O)C" # # 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 HE0 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" HE0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,4S)-2-[(1R)-1-[[(6S)-6-(2-azanylethanoylamino)-7-oxidanyl-7-oxidanylidene-heptanoyl]amino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HE0 "Create component" 2012-02-28 RCSB HE0 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HE0 _pdbx_chem_comp_synonyms.name "Penicillin analog, bound/open form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##