data_LMP # _chem_comp.id LMP _chem_comp.name ;(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoy l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H27 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Hydrolyzed Meropenem" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 401.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LMP _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 5AXO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 LMP C1 C1 C 0 1 N N R 10.377 -7.069 -6.404 2.150 1.092 -0.233 C1 LMP 1 LMP C2 C2 C 0 1 N N S 10.227 -5.535 -6.388 0.885 0.234 -0.478 C2 LMP 2 LMP C3 C3 C 0 1 N N N 8.848 -5.377 -5.786 1.242 -1.112 0.113 C3 LMP 3 LMP O7A O1 O 0 1 N N N 14.656 -6.562 -2.564 -5.842 1.522 -0.938 O7A LMP 4 LMP C6A C4 C 0 1 N N N 13.590 -6.815 -2.018 -5.583 0.571 -0.231 C6A LMP 5 LMP N7A N1 N 0 1 N N N 13.376 -7.953 -1.358 -6.442 0.199 0.739 N7A LMP 6 LMP C9A C5 C 0 1 N N N 12.240 -8.178 -0.466 -7.688 0.943 0.939 C9A LMP 7 LMP C8A C6 C 0 1 N N N 14.296 -9.081 -1.405 -6.130 -0.950 1.593 C8A LMP 8 LMP C5A C7 C 0 1 N N S 12.466 -5.815 -2.056 -4.302 -0.195 -0.437 C5A LMP 9 LMP C2A C8 C 0 1 N N N 11.555 -6.070 -3.251 -3.227 0.271 0.576 C2A LMP 10 LMP N3A N2 N 0 1 N N N 12.989 -4.435 -2.200 -3.729 0.109 -1.765 N3A LMP 11 LMP C4A C9 C 0 1 N N N 12.020 -3.665 -3.009 -2.260 0.155 -1.644 C4A LMP 12 LMP C1A C10 C 0 1 N N S 11.184 -4.694 -3.776 -1.916 -0.110 -0.160 C1A LMP 13 LMP S21 S1 S 0 1 N N N 11.515 -4.615 -5.503 -0.545 0.947 0.381 S21 LMP 14 LMP C31 C11 C 0 1 N N N 8.251 -4.048 -5.630 0.506 -2.369 -0.161 C31 LMP 15 LMP O31 O2 O 0 1 N N N 9.019 -3.062 -5.751 -0.454 -2.360 -0.904 O31 LMP 16 LMP O32 O3 O 0 1 N N N 6.965 -3.903 -5.310 0.901 -3.521 0.414 O32 LMP 17 LMP N4 N3 N 0 1 N N N 8.246 -6.462 -5.529 2.258 -1.026 0.876 N4 LMP 18 LMP C11 C12 C 0 1 N N N 10.649 -7.568 -7.838 3.076 1.069 -1.451 C11 LMP 19 LMP C5 C13 C 0 1 N N S 9.097 -7.625 -5.709 2.782 0.342 0.963 C5 LMP 20 LMP C6 C14 C 0 1 N N S 8.241 -8.727 -6.369 4.307 0.336 0.840 C6 LMP 21 LMP C61 C15 C 0 1 N N R 7.642 -8.440 -7.766 4.725 -0.628 -0.273 C61 LMP 22 LMP O62 O4 O 0 1 N N N 7.382 -7.066 -8.084 4.105 -1.898 -0.061 O62 LMP 23 LMP C62 C16 C 0 1 N N N 6.326 -9.188 -8.001 6.246 -0.794 -0.259 C62 LMP 24 LMP C7 C17 C 0 1 N N N 9.091 -9.961 -6.450 4.791 1.724 0.510 C7 LMP 25 LMP O71 O5 O 0 1 N N N 8.891 -10.835 -7.281 4.041 2.666 0.617 O71 LMP 26 LMP O72 O6 O 0 1 N N N 9.997 -10.145 -5.521 6.054 1.915 0.098 O72 LMP 27 LMP H1 H1 H 0 1 N N N 11.243 -7.334 -5.780 1.886 2.114 0.038 H1 LMP 28 LMP H2 H2 H 0 1 N N N 10.228 -5.156 -7.421 0.685 0.142 -1.545 H2 LMP 29 LMP H3 H3 H 0 1 N N N 12.296 -9.194 -0.049 -8.476 0.505 0.326 H3 LMP 30 LMP H4 H4 H 0 1 N N N 12.266 -7.444 0.353 -7.976 0.894 1.989 H4 LMP 31 LMP H5 H5 H 0 1 N N N 11.303 -8.065 -1.031 -7.540 1.984 0.651 H5 LMP 32 LMP H6 H6 H 0 1 N N N 13.905 -9.900 -0.783 -5.574 -0.612 2.467 H6 LMP 33 LMP H7 H7 H 0 1 N N N 14.399 -9.427 -2.444 -7.056 -1.427 1.913 H7 LMP 34 LMP H8 H8 H 0 1 N N N 15.279 -8.768 -1.023 -5.527 -1.665 1.033 H8 LMP 35 LMP H9 H9 H 0 1 N N N 11.877 -5.893 -1.130 -4.480 -1.265 -0.336 H9 LMP 36 LMP H10 H10 H 0 1 N N N 10.654 -6.618 -2.938 -3.284 1.347 0.739 H10 LMP 37 LMP H11 H11 H 0 1 N N N 12.085 -6.646 -4.023 -3.317 -0.270 1.518 H11 LMP 38 LMP H12 H12 H 0 1 N N N 13.877 -4.454 -2.660 -4.089 0.980 -2.125 H12 LMP 39 LMP H14 H14 H 0 1 N N N 12.550 -3.005 -3.712 -1.811 -0.615 -2.272 H14 LMP 40 LMP H15 H15 H 0 1 N N N 11.374 -3.061 -2.355 -1.894 1.137 -1.943 H15 LMP 41 LMP H16 H16 H 0 1 N N N 10.111 -4.501 -3.632 -1.678 -1.162 -0.003 H16 LMP 42 LMP H17 H17 H 0 1 N N N 6.767 -2.980 -5.202 0.390 -4.314 0.205 H17 LMP 43 LMP H18 H18 H 0 1 N N N 10.753 -8.663 -7.832 2.728 1.795 -2.186 H18 LMP 44 LMP H19 H19 H 0 1 N N N 9.810 -7.283 -8.490 4.090 1.323 -1.141 H19 LMP 45 LMP H20 H20 H 0 1 N N N 11.577 -7.113 -8.214 3.071 0.073 -1.893 H20 LMP 46 LMP H21 H21 H 0 1 N N N 9.399 -7.993 -4.718 2.479 0.804 1.902 H21 LMP 47 LMP H22 H22 H 0 1 N N N 7.402 -8.940 -5.691 4.746 0.013 1.784 H22 LMP 48 LMP H23 H23 H 0 1 N N N 8.362 -8.827 -8.502 4.412 -0.227 -1.237 H23 LMP 49 LMP H24 H24 H 0 1 N N N 8.172 -6.555 -7.954 4.339 -2.314 0.780 H24 LMP 50 LMP H25 H25 H 0 1 N N N 6.464 -10.255 -7.772 6.559 -1.195 0.706 H25 LMP 51 LMP H26 H26 H 0 1 N N N 5.546 -8.771 -7.348 6.544 -1.480 -1.051 H26 LMP 52 LMP H27 H27 H 0 1 N N N 6.023 -9.075 -9.052 6.719 0.175 -0.420 H27 LMP 53 LMP H28 H28 H 0 1 N N N 10.400 -10.998 -5.635 6.318 2.824 -0.102 H28 LMP 54 # # 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 LMP O62 C61 SING N N 1 LMP C62 C61 SING N N 2 LMP C11 C1 SING N N 3 LMP C61 C6 SING N N 4 LMP O71 C7 DOUB N N 5 LMP C7 C6 SING N N 6 LMP C7 O72 SING N N 7 LMP C1 C2 SING N N 8 LMP C1 C5 SING N N 9 LMP C2 C3 SING N N 10 LMP C2 S21 SING N N 11 LMP C6 C5 SING N N 12 LMP C3 C31 SING N N 13 LMP C3 N4 DOUB N N 14 LMP O31 C31 DOUB N N 15 LMP C5 N4 SING N N 16 LMP C31 O32 SING N N 17 LMP S21 C1A SING N N 18 LMP C1A C2A SING N N 19 LMP C1A C4A SING N N 20 LMP C2A C5A SING N N 21 LMP C4A N3A SING N N 22 LMP O7A C6A DOUB N N 23 LMP N3A C5A SING N N 24 LMP C5A C6A SING N N 25 LMP C6A N7A SING N N 26 LMP C8A N7A SING N N 27 LMP N7A C9A SING N N 28 LMP C1 H1 SING N N 29 LMP C2 H2 SING N N 30 LMP C9A H3 SING N N 31 LMP C9A H4 SING N N 32 LMP C9A H5 SING N N 33 LMP C8A H6 SING N N 34 LMP C8A H7 SING N N 35 LMP C8A H8 SING N N 36 LMP C5A H9 SING N N 37 LMP C2A H10 SING N N 38 LMP C2A H11 SING N N 39 LMP N3A H12 SING N N 40 LMP C4A H14 SING N N 41 LMP C4A H15 SING N N 42 LMP C1A H16 SING N N 43 LMP O32 H17 SING N N 44 LMP C11 H18 SING N N 45 LMP C11 H19 SING N N 46 LMP C11 H20 SING N N 47 LMP C5 H21 SING N N 48 LMP C6 H22 SING N N 49 LMP C61 H23 SING N N 50 LMP O62 H24 SING N N 51 LMP C62 H25 SING N N 52 LMP C62 H26 SING N N 53 LMP C62 H27 SING N N 54 LMP O72 H28 SING N N 55 # # 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 LMP InChI InChI 1.03 "InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,14,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-,14+/m1/s1" LMP InChIKey InChI 1.03 CDYPSIIDXKMBLV-CFINEGTKSA-N LMP SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O)C(O)=O" LMP SMILES CACTVS 3.385 "C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O)C(O)=O" LMP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H]1[C@@H](C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C" LMP SMILES "OpenEye OEToolkits" 2.0.4 "CC1C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C" # _pdbx_chem_comp_identifier.comp_id LMP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-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 LMP "Create component" 2016-03-18 PDBJ LMP "Initial release" 2016-05-11 RCSB LMP "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LMP _pdbx_chem_comp_synonyms.name "Hydrolyzed Meropenem" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##