data_U7Y # _chem_comp.id U7Y _chem_comp.name "Tedizolid isomer" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 F N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(5R)-3-{3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-30 _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 370.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U7Y _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 6WRU _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 U7Y C1 C1 C 0 1 Y N N 191.115 208.722 223.071 5.746 -0.097 0.058 C1 U7Y 1 U7Y N1 N1 N 0 1 Y N N 191.494 207.950 222.067 6.527 0.809 -0.579 N1 U7Y 2 U7Y O1 O1 O 0 1 N N N 188.086 204.264 232.372 -4.382 2.106 1.062 O1 U7Y 3 U7Y C2 C2 C 0 1 Y N N 190.976 208.293 224.522 4.268 -0.112 0.109 C2 U7Y 4 U7Y N2 N2 N 0 1 Y N N 191.555 208.507 220.887 7.752 0.460 -0.377 N2 U7Y 5 U7Y C3 C3 C 0 1 Y N N 191.840 208.716 225.416 3.613 -1.120 0.819 C3 U7Y 6 U7Y N3 N3 N 0 1 Y N N 191.210 209.719 221.070 7.773 -0.605 0.346 N3 U7Y 7 U7Y C4 C4 C 0 1 Y N N 191.719 208.285 226.835 2.233 -1.126 0.862 C4 U7Y 8 U7Y N4 N4 N 0 1 Y N N 190.908 209.865 222.579 6.566 -0.966 0.618 N4 U7Y 9 U7Y C5 C5 C 0 1 Y N N 190.761 207.508 227.176 1.542 -0.113 0.187 C5 U7Y 10 U7Y C6 C6 C 0 1 Y N N 189.766 207.021 226.131 2.265 0.861 -0.502 C6 U7Y 11 U7Y C7 C7 C 0 1 Y N N 190.711 207.864 229.628 -0.672 -1.224 -0.113 C7 U7Y 12 U7Y C8 C8 C 0 1 Y N N 190.592 207.037 228.614 0.060 -0.077 0.203 C8 U7Y 13 U7Y C9 C9 C 0 1 Y N N 190.260 205.574 228.864 -0.606 1.102 0.534 C9 U7Y 14 U7Y C10 C10 C 0 1 Y N N 190.104 205.140 230.087 -1.984 1.134 0.548 C10 U7Y 15 U7Y C11 C11 C 0 1 Y N N 190.248 206.092 231.260 -2.711 -0.008 0.234 C11 U7Y 16 U7Y C12 C12 C 0 1 Y N N 190.529 207.353 231.052 -2.052 -1.186 -0.096 C12 U7Y 17 U7Y C13 C13 C 0 1 N N N 189.023 204.609 233.004 -4.857 1.063 0.656 C13 U7Y 18 U7Y C14 C14 C 0 1 N N N 190.832 205.902 233.772 -4.998 -1.064 -0.173 C14 U7Y 19 U7Y C15 C15 C 0 1 N N R 190.176 205.143 234.883 -6.412 -0.496 0.055 C15 U7Y 20 U7Y C16 C16 C 0 1 N N N 191.227 204.446 235.764 -7.182 -0.427 -1.265 C16 U7Y 21 U7Y C17 C17 C 0 1 N N N 191.818 206.550 222.265 6.067 1.965 -1.352 C17 U7Y 22 U7Y N5 N5 N 0 1 Y N N 189.876 207.383 224.911 3.580 0.836 -0.516 N5 U7Y 23 U7Y N6 N6 N 0 1 N N N 190.065 205.580 232.597 -4.109 0.028 0.251 N6 U7Y 24 U7Y O2 O2 O 0 1 N N N 189.376 204.170 234.304 -6.174 0.842 0.578 O2 U7Y 25 U7Y O3 O3 O 0 1 N N N 190.831 204.317 236.875 -8.524 -0.009 -1.013 O3 U7Y 26 U7Y F1 F1 F 0 1 N N N 191.003 209.177 229.414 -0.031 -2.367 -0.440 F1 U7Y 27 U7Y H3 H1 H 0 1 N N N 192.640 209.378 225.121 4.179 -1.886 1.328 H3 U7Y 28 U7Y H4 H2 H 0 1 N N N 192.433 208.625 227.571 1.700 -1.893 1.403 H4 U7Y 29 U7Y H6 H3 H 0 1 N N N 188.960 206.364 226.424 1.740 1.646 -1.026 H6 U7Y 30 U7Y H9 H4 H 0 1 N N N 190.153 204.894 228.032 -0.043 1.991 0.779 H9 U7Y 31 U7Y H10 H5 H 0 1 N N N 189.872 204.100 230.263 -2.500 2.048 0.805 H10 U7Y 32 U7Y H12 H6 H 0 1 N N N 190.632 208.030 231.887 -2.619 -2.072 -0.341 H12 U7Y 33 U7Y H14B H7 H 0 0 N N N 191.878 205.583 233.651 -4.837 -1.950 0.442 H14B U7Y 34 U7Y H14A H8 H 0 0 N N N 190.799 206.983 233.971 -4.845 -1.299 -1.227 H14A U7Y 35 U7Y H15 H9 H 0 1 N N N 189.584 205.831 235.504 -6.955 -1.102 0.781 H15 U7Y 36 U7Y H16A H10 H 0 0 N N N 191.449 203.454 235.343 -6.698 0.287 -1.931 H16A U7Y 37 U7Y H16B H11 H 0 0 N N N 192.145 205.052 235.777 -7.190 -1.412 -1.733 H16B U7Y 38 U7Y H17A H12 H 0 0 N N N 192.100 206.099 221.302 5.976 2.829 -0.694 H17A U7Y 39 U7Y H17C H13 H 0 0 N N N 192.658 206.464 222.970 6.786 2.184 -2.142 H17C U7Y 40 U7Y H17B H14 H 0 0 N N N 190.942 206.025 222.674 5.096 1.743 -1.796 H17B U7Y 41 U7Y H1 H15 H 0 1 N N N 191.495 203.885 237.400 -9.072 0.058 -1.807 H1 U7Y 42 # # 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 U7Y N2 N3 DOUB Y N 1 U7Y N2 N1 SING Y N 2 U7Y N3 N4 SING Y N 3 U7Y N1 C17 SING N N 4 U7Y N1 C1 SING Y N 5 U7Y N4 C1 DOUB Y N 6 U7Y C1 C2 SING N N 7 U7Y C2 N5 DOUB Y N 8 U7Y C2 C3 SING Y N 9 U7Y N5 C6 SING Y N 10 U7Y C3 C4 DOUB Y N 11 U7Y C6 C5 DOUB Y N 12 U7Y C4 C5 SING Y N 13 U7Y C5 C8 SING N N 14 U7Y C8 C9 DOUB Y N 15 U7Y C8 C7 SING Y N 16 U7Y C9 C10 SING Y N 17 U7Y F1 C7 SING N N 18 U7Y C7 C12 DOUB Y N 19 U7Y C10 C11 DOUB Y N 20 U7Y C12 C11 SING Y N 21 U7Y C11 N6 SING N N 22 U7Y O1 C13 DOUB N N 23 U7Y N6 C13 SING N N 24 U7Y N6 C14 SING N N 25 U7Y C13 O2 SING N N 26 U7Y C14 C15 SING N N 27 U7Y O2 C15 SING N N 28 U7Y C15 C16 SING N N 29 U7Y C16 O3 SING N N 30 U7Y C3 H3 SING N N 31 U7Y C4 H4 SING N N 32 U7Y C6 H6 SING N N 33 U7Y C9 H9 SING N N 34 U7Y C10 H10 SING N N 35 U7Y C12 H12 SING N N 36 U7Y C14 H14B SING N N 37 U7Y C14 H14A SING N N 38 U7Y C15 H15 SING N N 39 U7Y C16 H16A SING N N 40 U7Y C16 H16B SING N N 41 U7Y C17 H17A SING N N 42 U7Y C17 H17C SING N N 43 U7Y C17 H17B SING N N 44 U7Y O3 H1 SING N N 45 # # 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 U7Y SMILES ACDLabs 12.01 "c4(c1ncc(cc1)c2c(cc(cc2)N3C(=O)OC(C3)CO)F)n(C)nnn4" U7Y InChI InChI 1.03 "InChI=1S/C17H15FN6O3/c1-23-16(20-21-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1" U7Y InChIKey InChI 1.03 WFAZKGCKGCUHAN-GFCCVEGCSA-N U7Y SMILES_CANONICAL CACTVS 3.385 "Cn1nnnc1c2ccc(cn2)c3ccc(cc3F)N4C[C@H](CO)OC4=O" U7Y SMILES CACTVS 3.385 "Cn1nnnc1c2ccc(cn2)c3ccc(cc3F)N4C[CH](CO)OC4=O" U7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(nnn1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CO" U7Y SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c(nnn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=O)CO" # # 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 U7Y "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-3-{3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one" U7Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{R})-3-[3-fluoranyl-4-[6-(1-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U7Y "Create component" 2020-04-30 RCSB U7Y "Initial release" 2020-06-03 RCSB U7Y "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id U7Y _pdbx_chem_comp_synonyms.name "(5R)-3-{3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##