data_DXU # _chem_comp.id DXU _chem_comp.name ;(3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-(dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxoethyl} -5-methyl-1,2-oxazolidine-4-carboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 Cl2 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "dicloxacillin - open form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-25 _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 478.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DXU _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 4R23 _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 DXU CL1 CL1 CL 0 0 N N N -40.468 19.227 -41.325 -1.545 1.286 -1.788 CL1 DXU 1 DXU C29 C29 C 0 1 Y N N -39.190 19.381 -42.607 -2.739 1.521 -0.550 C29 DXU 2 DXU C30 C30 C 0 1 Y N N -39.342 20.153 -43.740 -2.832 2.740 0.099 C30 DXU 3 DXU C31 C31 C 0 1 Y N N -38.338 20.265 -44.729 -3.787 2.929 1.081 C31 DXU 4 DXU C32 C32 C 0 1 Y N N -37.134 19.611 -44.596 -4.648 1.902 1.415 C32 DXU 5 DXU C33 C33 C 0 1 Y N N -36.922 18.832 -43.475 -4.556 0.683 0.766 C33 DXU 6 DXU CL2 CL2 CL 0 0 N N N -35.312 17.991 -43.406 -5.639 -0.608 1.186 CL2 DXU 7 DXU C28 C28 C 0 1 Y N N -37.920 18.654 -42.508 -3.601 0.493 -0.216 C28 DXU 8 DXU C26 C26 C 0 1 N N R -37.723 17.959 -41.222 -3.504 -0.833 -0.927 C26 DXU 9 DXU N25 N25 N 0 1 N N N -38.245 16.929 -40.582 -3.926 -1.937 -0.034 N25 DXU 10 DXU O24 O24 O 0 1 N N N -38.074 17.117 -39.330 -3.033 -3.078 -0.266 O24 DXU 11 DXU C23 C23 C 0 1 N N R -36.986 18.004 -39.015 -2.080 -2.727 -1.285 C23 DXU 12 DXU C27 C27 C 0 1 N N N -37.131 18.850 -37.765 -0.707 -3.321 -0.960 C27 DXU 13 DXU C22 C22 C 0 1 N N R -36.812 18.756 -40.341 -2.025 -1.179 -1.241 C22 DXU 14 DXU C21 C21 C 0 1 N N N -36.994 20.280 -40.587 -1.112 -0.701 -0.142 C21 DXU 15 DXU O21 O21 O 0 1 N N N -38.006 20.990 -40.543 -1.537 -0.569 0.986 O21 DXU 16 DXU N2 N2 N 0 1 N N N -35.839 20.791 -40.988 0.178 -0.419 -0.413 N2 DXU 17 DXU C2 C2 C 0 1 N N R -35.514 22.135 -41.402 1.066 0.046 0.656 C2 DXU 18 DXU C1 C1 C 0 1 N N N -34.229 21.876 -42.167 0.924 1.538 0.813 C1 DXU 19 DXU O1 O1 O 0 1 N N N -33.463 20.953 -41.717 0.159 2.150 0.106 O1 DXU 20 DXU C3 C3 C 0 1 N N R -35.235 23.170 -40.291 2.515 -0.293 0.299 C3 DXU 21 DXU S4 S4 S 0 1 N N N -36.031 22.860 -38.731 3.097 0.708 -1.133 S4 DXU 22 DXU C5 C5 C 0 1 N N N -34.539 22.801 -37.732 4.867 0.664 -0.643 C5 DXU 23 DXU C52 C52 C 0 1 N N N -34.380 24.115 -36.976 5.625 -0.389 -1.454 C52 DXU 24 DXU C51 C51 C 0 1 N N N -34.638 21.685 -36.684 5.509 2.042 -0.820 C51 DXU 25 DXU C6 C6 C 0 1 N N S -33.449 22.532 -38.792 4.819 0.272 0.846 C6 DXU 26 DXU N7 N7 N 0 1 N N N -33.772 23.212 -40.059 3.451 0.165 1.362 N7 DXU 27 DXU C8 C8 C 0 1 N N N -32.073 23.015 -38.390 5.520 -1.077 1.023 C8 DXU 28 DXU O82 O82 O 0 1 N N N -31.330 21.844 -38.110 6.903 -0.942 0.688 O82 DXU 29 DXU O81 O81 O 0 1 N N N -31.548 23.829 -39.424 5.399 -1.501 2.382 O81 DXU 30 DXU H1 H1 H 0 1 N N N -40.266 20.694 -43.877 -2.159 3.543 -0.162 H1 DXU 31 DXU H2 H2 H 0 1 N N N -38.519 20.873 -45.603 -3.859 3.880 1.587 H2 DXU 32 DXU H3 H3 H 0 1 N N N -36.370 19.705 -45.353 -5.394 2.050 2.182 H3 DXU 33 DXU H4 H4 H 0 1 N N N -36.891 17.359 -41.619 -4.102 -0.825 -1.838 H4 DXU 34 DXU H5 H5 H 0 1 N N N -39.222 16.862 -40.785 -3.901 -1.650 0.933 H5 DXU 35 DXU H6 H6 H 0 1 N N N -36.082 17.391 -38.881 -2.421 -3.071 -2.261 H6 DXU 36 DXU H7 H7 H 0 1 N N N -37.248 18.194 -36.889 -0.779 -4.408 -0.931 H7 DXU 37 DXU H8 H8 H 0 1 N N N -36.234 19.474 -37.639 0.007 -3.024 -1.727 H8 DXU 38 DXU H9 H9 H 0 1 N N N -38.016 19.496 -37.860 -0.373 -2.953 0.010 H9 DXU 39 DXU H10 H10 H 0 1 N N N -35.790 18.527 -40.678 -1.723 -0.770 -2.205 H10 DXU 40 DXU H11 H11 H 0 1 N N N -35.075 20.146 -41.007 0.518 -0.524 -1.315 H11 DXU 41 DXU H12 H12 H 0 1 N N N -36.280 22.530 -42.085 0.798 -0.445 1.591 H12 DXU 42 DXU H13 H13 H 0 1 N N N -33.972 22.443 -43.049 1.505 2.060 1.558 H13 DXU 43 DXU H14 H14 H 0 1 N N N -35.586 24.157 -40.627 2.630 -1.360 0.106 H14 DXU 44 DXU H15 H15 H 0 1 N N N -35.197 24.220 -36.247 5.558 -0.149 -2.515 H15 DXU 45 DXU H16 H16 H 0 1 N N N -33.415 24.120 -36.449 6.672 -0.399 -1.149 H16 DXU 46 DXU H17 H17 H 0 1 N N N -34.414 24.953 -37.687 5.186 -1.370 -1.275 H17 DXU 47 DXU H18 H18 H 0 1 N N N -35.428 21.931 -35.959 4.972 2.773 -0.216 H18 DXU 48 DXU H19 H19 H 0 1 N N N -34.881 20.735 -37.182 6.550 2.001 -0.500 H19 DXU 49 DXU H20 H20 H 0 1 N N N -33.676 21.588 -36.159 5.462 2.333 -1.869 H20 DXU 50 DXU H21 H21 H 0 1 N N N -33.402 21.447 -38.968 5.354 1.024 1.425 H21 DXU 51 DXU H22 H22 H 0 1 N N N -33.303 22.751 -40.812 3.146 1.040 1.761 H22 DXU 52 DXU H24 H24 H 0 1 N N N -31.751 21.361 -37.408 7.379 -0.299 1.232 H24 DXU 53 DXU H25 H25 H 0 1 N N N -30.683 24.136 -39.178 5.821 -2.351 2.568 H25 DXU 54 DXU H23 H23 H 0 1 N N N -32.175 23.612 -37.472 5.058 -1.816 0.369 H23 DXU 55 # # 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 DXU C31 C32 DOUB Y N 1 DXU C31 C30 SING Y N 2 DXU C32 C33 SING Y N 3 DXU C30 C29 DOUB Y N 4 DXU C33 CL2 SING N N 5 DXU C33 C28 DOUB Y N 6 DXU C29 C28 SING Y N 7 DXU C29 CL1 SING N N 8 DXU C28 C26 SING N N 9 DXU C1 O1 DOUB N N 10 DXU C1 C2 SING N N 11 DXU C2 N2 SING N N 12 DXU C2 C3 SING N N 13 DXU C26 N25 SING N N 14 DXU C26 C22 SING N N 15 DXU N2 C21 SING N N 16 DXU C21 O21 DOUB N N 17 DXU C21 C22 SING N N 18 DXU N25 O24 SING N N 19 DXU C22 C23 SING N N 20 DXU C3 N7 SING N N 21 DXU C3 S4 SING N N 22 DXU N7 C6 SING N N 23 DXU O81 C8 SING N N 24 DXU O24 C23 SING N N 25 DXU C23 C27 SING N N 26 DXU C6 C8 SING N N 27 DXU C6 C5 SING N N 28 DXU S4 C5 SING N N 29 DXU C8 O82 SING N N 30 DXU C5 C52 SING N N 31 DXU C5 C51 SING N N 32 DXU C30 H1 SING N N 33 DXU C31 H2 SING N N 34 DXU C32 H3 SING N N 35 DXU C26 H4 SING N N 36 DXU N25 H5 SING N N 37 DXU C23 H6 SING N N 38 DXU C27 H7 SING N N 39 DXU C27 H8 SING N N 40 DXU C27 H9 SING N N 41 DXU C22 H10 SING N N 42 DXU N2 H11 SING N N 43 DXU C2 H12 SING N N 44 DXU C1 H13 SING N N 45 DXU C3 H14 SING N N 46 DXU C52 H15 SING N N 47 DXU C52 H16 SING N N 48 DXU C52 H17 SING N N 49 DXU C51 H18 SING N N 50 DXU C51 H19 SING N N 51 DXU C51 H20 SING N N 52 DXU C6 H21 SING N N 53 DXU N7 H22 SING N N 54 DXU O82 H24 SING N N 55 DXU O81 H25 SING N N 56 DXU C8 H23 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 DXU SMILES ACDLabs 12.01 "O=C(NC(C=O)C1SC(C(N1)C(O)O)(C)C)C3C(c2c(Cl)cccc2Cl)NOC3C" DXU InChI InChI 1.03 "InChI=1S/C19H25Cl2N3O5S/c1-8-12(14(24-29-8)13-9(20)5-4-6-10(13)21)16(26)22-11(7-25)17-23-15(18(27)28)19(2,3)30-17/h4-8,11-12,14-15,17-18,23-24,27-28H,1-3H3,(H,22,26)/t8-,11-,12+,14-,15+,17-/m1/s1" DXU InChIKey InChI 1.03 AXRWQAUUTZEPPM-YSIYDJFASA-N DXU SMILES_CANONICAL CACTVS 3.385 "C[C@H]1ON[C@H]([C@H]1C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)O)C(C)(C)S2)c3c(Cl)cccc3Cl" DXU SMILES CACTVS 3.385 "C[CH]1ON[CH]([CH]1C(=O)N[CH](C=O)[CH]2N[CH](C(O)O)C(C)(C)S2)c3c(Cl)cccc3Cl" DXU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@@H](C(NO1)c2c(cccc2Cl)Cl)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(O)O" DXU SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(NO1)c2c(cccc2Cl)Cl)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(O)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 DXU "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-(dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxoethyl}-5-methyl-1,2-oxazolidine-4-carboxamide" DXU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4R,5R)-3-[2,6-bis(chloranyl)phenyl]-N-[(1R)-1-[(2R,4S)-4-[bis(oxidanyl)methyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxidanylidene-ethyl]-5-methyl-1,2-oxazolidine-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DXU "Create component" 2014-08-25 RCSB DXU "Initial release" 2014-09-17 RCSB DXU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DXU _pdbx_chem_comp_synonyms.name "dicloxacillin - open form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##