data_917 # _chem_comp.id 917 _chem_comp.name "N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Llinezolid-114 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-24 _chem_comp.pdbx_modified_date 2021-03-01 _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 317.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 917 _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 5V7Q _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 917 C13 C1 C 0 1 Y N N 142.102 155.606 132.092 -1.036 0.922 0.695 C13 917 1 917 C15 C2 C 0 1 Y N N 139.731 155.492 131.716 -3.098 -0.071 -0.031 C15 917 2 917 C17 C3 C 0 1 Y N N 141.249 154.520 130.144 -1.055 -1.324 -0.176 C17 917 3 917 C21 C4 C 0 1 Y N N 135.921 156.126 132.332 -6.957 0.561 -0.401 C21 917 4 917 C01 C5 C 0 1 N N N 145.450 157.625 133.950 7.922 0.028 -0.615 C01 917 5 917 C02 C6 C 0 1 N N N 146.371 156.622 133.257 6.560 0.670 -0.676 C02 917 6 917 C05 C7 C 0 1 N N N 146.828 155.089 131.299 4.239 0.836 0.047 C05 917 7 917 C06 C8 C 0 1 N N S 145.940 154.170 130.458 3.298 0.131 1.026 C06 917 8 917 C07 C9 C 0 1 N N N 144.681 153.966 131.195 1.897 0.770 0.983 C07 917 9 917 C09 C10 C 0 1 N N N 144.187 154.809 129.117 1.769 -1.428 0.361 C09 917 10 917 C12 C11 C 0 1 Y N N 142.321 154.915 130.910 -0.360 -0.244 0.355 C12 917 11 917 C14 C12 C 0 1 Y N N 140.804 155.898 132.495 -2.398 1.010 0.507 C14 917 12 917 C16 C13 C 0 1 Y N N 139.958 154.809 130.540 -2.416 -1.238 -0.377 C16 917 13 917 C18 C14 C 0 1 Y N N 138.424 155.768 132.082 -4.560 0.021 -0.234 C18 917 14 917 C19 C15 C 0 1 Y N N 137.951 156.310 133.264 -5.355 -0.946 -0.743 C19 917 15 917 N04 N1 N 0 1 N N N 145.979 156.045 131.985 5.563 0.212 0.106 N04 917 16 917 N08 N2 N 0 1 N N N 143.655 154.587 130.451 1.024 -0.330 0.546 N08 917 17 917 N20 N3 N 0 1 Y N N 136.646 156.485 133.374 -6.625 -0.615 -0.819 N20 917 18 917 O03 O1 O 0 1 N N N 147.400 156.317 133.753 6.362 1.600 -1.429 O03 917 19 917 O10 O2 O 0 1 N N N 143.553 154.952 128.129 1.305 -2.491 -0.002 O10 917 20 917 O11 O3 O 0 1 N N N 145.622 154.798 129.226 3.070 -1.247 0.613 O11 917 21 917 S22 S1 S 0 1 Y N N 137.004 155.520 131.137 -5.579 1.404 0.157 S22 917 22 917 H1 H1 H 0 1 N N N 142.939 155.917 132.699 -0.493 1.758 1.111 H1 917 23 917 H2 H2 H 0 1 N N N 141.418 153.979 129.225 -0.526 -2.227 -0.444 H2 917 24 917 H3 H3 H 0 1 N N N 134.847 156.199 132.244 -7.961 0.957 -0.408 H3 917 25 917 H4 H4 H 0 1 N N N 145.909 157.953 134.894 8.592 0.530 -1.313 H4 917 26 917 H5 H5 H 0 1 N N N 145.297 158.495 133.295 8.319 0.114 0.396 H5 917 27 917 H6 H6 H 0 1 N N N 144.481 157.149 134.160 7.839 -1.025 -0.884 H6 917 28 917 H7 H7 H 0 1 N N N 147.387 154.493 132.036 3.842 0.750 -0.965 H7 917 29 917 H8 H8 H 0 1 N N N 147.535 155.622 130.646 4.322 1.889 0.316 H8 917 30 917 H9 H9 H 0 1 N N N 146.450 153.209 130.296 3.704 0.168 2.037 H9 917 31 917 H10 H10 H 0 1 N N N 144.751 154.422 132.194 1.605 1.120 1.974 H10 917 32 917 H11 H11 H 0 1 N N N 144.474 152.890 131.297 1.872 1.590 0.266 H11 917 33 917 H12 H12 H 0 1 N N N 140.632 156.440 133.413 -2.924 1.915 0.776 H12 917 34 917 H13 H13 H 0 1 N N N 139.124 154.499 129.927 -2.955 -2.078 -0.790 H13 917 35 917 H14 H14 H 0 1 N N N 138.623 156.580 134.066 -4.979 -1.907 -1.060 H14 917 36 917 H15 H15 H 0 1 N N N 145.107 156.311 131.573 5.722 -0.532 0.708 H15 917 37 # # 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 917 O10 C09 DOUB N N 1 917 C09 O11 SING N N 2 917 C09 N08 SING N N 3 917 O11 C06 SING N N 4 917 C17 C16 DOUB Y N 5 917 C17 C12 SING Y N 6 917 N08 C12 SING N N 7 917 N08 C07 SING N N 8 917 C06 C07 SING N N 9 917 C06 C05 SING N N 10 917 C16 C15 SING Y N 11 917 C12 C13 DOUB Y N 12 917 S22 C18 SING Y N 13 917 S22 C21 SING Y N 14 917 C05 N04 SING N N 15 917 C15 C18 SING N N 16 917 C15 C14 DOUB Y N 17 917 N04 C02 SING N N 18 917 C18 C19 DOUB Y N 19 917 C13 C14 SING Y N 20 917 C21 N20 DOUB Y N 21 917 C02 O03 DOUB N N 22 917 C02 C01 SING N N 23 917 C19 N20 SING Y N 24 917 C13 H1 SING N N 25 917 C17 H2 SING N N 26 917 C21 H3 SING N N 27 917 C01 H4 SING N N 28 917 C01 H5 SING N N 29 917 C01 H6 SING N N 30 917 C05 H7 SING N N 31 917 C05 H8 SING N N 32 917 C06 H9 SING N N 33 917 C07 H10 SING N N 34 917 C07 H11 SING N N 35 917 C14 H12 SING N N 36 917 C16 H13 SING N N 37 917 C19 H14 SING N N 38 917 N04 H15 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 917 SMILES ACDLabs 12.01 "c2cc(c1cncs1)ccc2N3CC(CNC(C)=O)OC3=O" 917 InChI InChI 1.03 "InChI=1S/C15H15N3O3S/c1-10(19)17-6-13-8-18(15(20)21-13)12-4-2-11(3-5-12)14-7-16-9-22-14/h2-5,7,9,13H,6,8H2,1H3,(H,17,19)/t13-/m0/s1" 917 InChIKey InChI 1.03 WTZZWIUUAPRUHM-ZDUSSCGKSA-N 917 SMILES_CANONICAL CACTVS 3.385 "CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)c3scnc3" 917 SMILES CACTVS 3.385 "CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(cc2)c3scnc3" 917 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)c3cncs3" 917 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NCC1CN(C(=O)O1)c2ccc(cc2)c3cncs3" # # 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 917 "SYSTEMATIC NAME" ACDLabs 12.01 "N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide" 917 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[(5~{S})-2-oxidanylidene-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 917 "Create component" 2017-03-24 RCSB 917 "Initial release" 2017-09-20 RCSB 917 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 917 _pdbx_chem_comp_synonyms.name Llinezolid-114 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##