data_ID1 # _chem_comp.id ID1 _chem_comp.name " Imipenem" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-14 _chem_comp.pdbx_modified_date 2016-09-16 _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 301.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ID1 _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 5EPH _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 ID1 C7 C1 C 0 1 N N N -5.867 7.748 54.417 -2.093 1.452 1.263 C7 ID1 1 ID1 C2 C2 C 0 1 N N R -10.368 7.737 55.493 0.194 -0.832 -0.858 C2 ID1 2 ID1 C6 C3 C 0 1 N N S -6.817 8.800 54.897 -2.589 1.455 -0.161 C6 ID1 3 ID1 C5 C4 C 0 1 N N R -8.004 8.048 55.517 -1.867 0.364 -0.954 C5 ID1 4 ID1 C3 C5 C 0 1 N N N -9.693 6.874 54.589 -0.952 -1.600 -0.238 C3 ID1 5 ID1 O7 O1 O 0 1 N N N -5.257 7.003 55.164 -1.569 2.439 1.721 O7 ID1 6 ID1 C61 C6 C 0 1 N N R -6.028 9.679 55.829 -4.095 1.186 -0.177 C61 ID1 7 ID1 O62 O2 O 0 1 N N N -6.947 10.460 56.532 -4.565 1.189 -1.526 O62 ID1 8 ID1 C62 C7 C 0 1 N N N -5.069 10.551 54.999 -4.816 2.277 0.617 C62 ID1 9 ID1 N4 N1 N 0 1 N N N -8.371 7.008 54.616 -2.039 -0.939 -0.302 N4 ID1 10 ID1 C31 C8 C 0 1 N N N -10.272 5.824 53.948 -0.827 -2.949 0.366 C31 ID1 11 ID1 O31 O3 O 0 1 N N N -9.715 5.208 52.996 0.245 -3.519 0.362 O31 ID1 12 ID1 O32 O4 O 0 1 N N N -11.439 5.526 54.246 -1.903 -3.542 0.918 O32 ID1 13 ID1 S21 S1 S 0 1 N N N -11.771 8.600 54.703 1.662 -0.903 0.206 S21 ID1 14 ID1 C22 C9 C 0 1 N N N -13.024 8.783 56.032 2.905 0.004 -0.755 C22 ID1 15 ID1 C23 C10 C 0 1 N N N -12.463 9.627 57.187 4.258 -0.076 -0.043 C23 ID1 16 ID1 N24 N2 N 0 1 N N N -12.829 11.063 57.016 5.262 0.656 -0.819 N24 ID1 17 ID1 C25 C11 C 0 1 N N N -12.079 12.156 57.391 5.844 1.692 -0.308 C25 ID1 18 ID1 N26 N3 N 0 1 N N N -10.846 12.150 57.932 5.625 2.024 1.002 N26 ID1 19 ID1 C1 C12 C 0 1 N N N -9.296 8.866 55.726 -0.341 0.617 -0.951 C1 ID1 20 ID1 H1 H1 H 0 1 N N N -5.714 7.644 53.353 -2.210 0.569 1.873 H1 ID1 21 ID1 H2 H2 H 0 1 N N N -10.705 7.269 56.430 0.423 -1.221 -1.850 H2 ID1 22 ID1 H3 H3 H 0 1 N N N -7.173 9.395 54.043 -2.388 2.426 -0.613 H3 ID1 23 ID1 H4 H4 H 0 1 N N N -7.692 7.626 56.484 -2.243 0.329 -1.977 H4 ID1 24 ID1 H6 H6 H 0 1 N N N -5.439 9.051 56.513 -4.295 0.215 0.276 H6 ID1 25 ID1 H7 H7 H 0 1 N N N -6.483 11.031 57.133 -4.419 2.023 -1.992 H7 ID1 26 ID1 H8 H8 H 0 1 N N N -4.487 11.198 55.671 -4.616 3.248 0.164 H8 ID1 27 ID1 H9 H9 H 0 1 N N N -4.385 9.904 54.430 -5.889 2.085 0.606 H9 ID1 28 ID1 H10 H10 H 0 1 N N N -5.650 11.174 54.303 -4.458 2.275 1.646 H10 ID1 29 ID1 H13 H13 H 0 1 N N N -11.747 4.835 53.671 -1.772 -4.421 1.298 H13 ID1 30 ID1 H14 H14 H 0 1 N N N -13.917 9.278 55.622 2.990 -0.438 -1.748 H14 ID1 31 ID1 H15 H15 H 0 1 N N N -13.298 7.787 56.411 2.604 1.048 -0.846 H15 ID1 32 ID1 H16 H16 H 0 1 N N N -12.877 9.259 58.137 4.173 0.365 0.950 H16 ID1 33 ID1 H17 H17 H 0 1 N N N -11.367 9.533 57.204 4.559 -1.120 0.048 H17 ID1 34 ID1 H18 H18 H 0 1 N N N -12.530 13.125 57.234 6.503 2.295 -0.916 H18 ID1 35 ID1 H19 H19 H 0 1 N N N -10.398 13.013 58.165 5.186 1.395 1.595 H19 ID1 36 ID1 H20 H20 H 0 1 N N N -10.378 11.282 58.101 5.909 2.889 1.338 H20 ID1 37 ID1 H21 H21 H 0 1 N N N -9.390 9.678 54.990 -0.042 1.204 -0.082 H21 ID1 38 ID1 H22 H22 H 0 1 N N N -9.356 9.284 56.742 -0.020 1.097 -1.876 H22 ID1 39 # 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 ID1 O31 C31 DOUB N N 1 ID1 C31 O32 SING N N 2 ID1 C31 C3 SING N N 3 ID1 C7 C6 SING N N 4 ID1 C7 O7 DOUB N N 5 ID1 C3 N4 DOUB N N 6 ID1 C3 C2 SING N N 7 ID1 N4 C5 SING N N 8 ID1 S21 C2 SING N N 9 ID1 S21 C22 SING N N 10 ID1 C6 C5 SING N N 11 ID1 C6 C61 SING N N 12 ID1 C62 C61 SING N N 13 ID1 C2 C1 SING N N 14 ID1 C5 C1 SING N N 15 ID1 C61 O62 SING N N 16 ID1 C22 C23 SING N N 17 ID1 N24 C23 SING N N 18 ID1 N24 C25 DOUB N N 19 ID1 C25 N26 SING N N 20 ID1 C7 H1 SING N N 21 ID1 C2 H2 SING N N 22 ID1 C6 H3 SING N N 23 ID1 C5 H4 SING N N 24 ID1 C61 H6 SING N N 25 ID1 O62 H7 SING N N 26 ID1 C62 H8 SING N N 27 ID1 C62 H9 SING N N 28 ID1 C62 H10 SING N N 29 ID1 O32 H13 SING N N 30 ID1 C22 H14 SING N N 31 ID1 C22 H15 SING N N 32 ID1 C23 H16 SING N N 33 ID1 C23 H17 SING N N 34 ID1 C25 H18 SING N N 35 ID1 N26 H19 SING N N 36 ID1 N26 H20 SING N N 37 ID1 C1 H21 SING N N 38 ID1 C1 H22 SING N N 39 # 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 ID1 InChI InChI 1.03 "InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-,10-/m1/s1" ID1 InChIKey InChI 1.03 NIJGFQHESQFJAG-ZYUZMQFOSA-N ID1 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@@H](C=O)[C@H]1C[C@@H](SCCN=CN)C(=N1)C(O)=O" ID1 SMILES CACTVS 3.385 "C[CH](O)[CH](C=O)[CH]1C[CH](SCCN=CN)C(=N1)C(O)=O" ID1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H]([C@@H](C=O)[C@H]1C[C@H](C(=N1)C(=O)O)SCC/N=C\N)O" ID1 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C(C=O)C1CC(C(=N1)C(=O)O)SCCN=CN)O" # 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 ID1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R},4~{R})-4-[2-[(~{Z})-azanylmethylideneamino]ethylsulfanyl]-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-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 ID1 "Create component" 2015-11-14 EBI ID1 "Initial release" 2016-09-21 RCSB #