data_U7V # _chem_comp.id U7V _chem_comp.name Tedizolid _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 "torezolid; Sivextro, TR-700" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-30 _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 370.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U7V _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 6WRS _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 U7V C11 C1 C 0 1 Y N N 224.718 207.857 191.529 -2.050 1.097 0.902 C11 U7V 1 U7V C13 C2 C 0 1 Y N N 226.139 207.231 189.627 0.064 0.144 -0.037 C13 U7V 2 U7V C01 C3 C 0 1 N N N 223.026 207.677 198.045 -8.846 -0.883 -0.749 C01 U7V 3 U7V N02 N1 N 0 1 Y N N 224.078 208.006 197.101 -7.642 -0.258 -0.195 N02 U7V 4 U7V N03 N2 N 0 1 Y N N 224.084 207.635 195.811 -6.431 -0.562 -0.513 N03 U7V 5 U7V C04 C4 C 0 1 Y N N 225.200 208.106 195.238 -5.624 0.213 0.184 C04 U7V 6 U7V N05 N3 N 0 1 Y N N 225.897 208.778 196.171 -6.405 0.999 0.939 N05 U7V 7 U7V N06 N4 N 0 1 Y N N 225.190 208.711 197.333 -7.629 0.684 0.682 N06 U7V 8 U7V C07 C5 C 0 1 Y N N 225.531 207.871 193.769 -4.141 0.214 0.142 C07 U7V 9 U7V N08 N5 N 0 1 Y N N 226.722 207.476 193.348 -3.508 -0.631 -0.662 N08 U7V 10 U7V C09 C6 C 0 1 Y N N 226.972 207.267 192.062 -2.194 -0.674 -0.724 C09 U7V 11 U7V C10 C7 C 0 1 Y N N 225.977 207.464 191.118 -1.416 0.189 0.047 C10 U7V 12 U7V C12 C8 C 0 1 Y N N 224.500 208.068 192.874 -3.431 1.102 0.947 C12 U7V 13 U7V C14 C9 C 0 1 Y N N 225.868 208.248 188.729 0.734 -1.076 0.079 C14 U7V 14 U7V C15 C10 C 0 1 Y N N 225.983 208.013 187.366 2.112 -1.114 0.000 C15 U7V 15 U7V C16 C11 C 0 1 Y N N 226.363 206.754 186.935 2.830 0.060 -0.194 C16 U7V 16 U7V C17 C12 C 0 1 Y N N 226.599 205.734 187.835 2.164 1.274 -0.310 C17 U7V 17 U7V C18 C13 C 0 1 Y N N 226.485 205.969 189.188 0.788 1.318 -0.238 C18 U7V 18 U7V N19 N6 N 0 1 N N N 226.472 206.407 185.540 4.226 0.019 -0.273 N19 U7V 19 U7V C20 C14 C 0 1 N N N 227.264 206.935 184.507 5.061 -1.171 -0.049 C20 U7V 20 U7V C21 C15 C 0 1 N N R 227.291 205.856 183.473 6.498 -0.656 -0.260 C21 U7V 21 U7V O22 O1 O 0 1 N N N 226.560 204.750 183.953 6.324 0.755 -0.578 O22 U7V 22 U7V C23 C16 C 0 1 N N N 225.703 205.319 184.952 5.020 1.056 -0.571 C23 U7V 23 U7V O24 O2 O 0 1 N N N 224.606 204.982 185.238 4.596 2.171 -0.805 O24 U7V 24 U7V C25 C17 C 0 1 N N N 226.481 206.331 182.279 7.315 -0.820 1.023 C25 U7V 25 U7V O26 O3 O 0 1 N N N 226.677 205.413 181.241 8.648 -0.357 0.801 O26 U7V 26 U7V F27 F1 F 0 1 N N N 225.511 209.475 189.203 0.036 -2.217 0.269 F27 U7V 27 U7V H111 H1 H 0 0 N N N 223.922 207.996 190.812 -1.473 1.774 1.515 H111 U7V 28 U7V H011 H2 H 0 0 N N N 222.250 207.085 197.538 -9.162 -0.338 -1.638 H011 U7V 29 U7V H013 H3 H 0 0 N N N 223.449 207.093 198.876 -8.629 -1.918 -1.015 H013 U7V 30 U7V H012 H4 H 0 0 N N N 222.582 208.604 198.437 -9.643 -0.859 -0.005 H012 U7V 31 U7V H091 H5 H 0 0 N N N 227.954 206.942 191.750 -1.714 -1.375 -1.391 H091 U7V 32 U7V H121 H6 H 0 0 N N N 223.529 208.385 193.224 -3.953 1.787 1.599 H121 U7V 33 U7V H151 H7 H 0 0 N N N 225.779 208.799 186.654 2.633 -2.056 0.090 H151 U7V 34 U7V H171 H8 H 0 0 N N N 226.873 204.752 187.479 2.725 2.185 -0.461 H171 U7V 35 U7V H181 H9 H 0 0 N N N 226.664 205.174 189.897 0.272 2.262 -0.329 H181 U7V 36 U7V H202 H10 H 0 0 N N N 228.280 207.154 184.868 4.933 -1.542 0.968 H202 U7V 37 U7V H201 H11 H 0 0 N N N 226.813 207.853 184.101 4.820 -1.949 -0.773 H201 U7V 38 U7V H211 H12 H 0 0 N N N 228.320 205.598 183.181 6.977 -1.178 -1.088 H211 U7V 39 U7V H252 H13 H 0 0 N N N 226.823 207.329 181.967 6.857 -0.237 1.823 H252 U7V 40 U7V H251 H14 H 0 0 N N N 225.414 206.376 182.544 7.338 -1.872 1.308 H251 U7V 41 U7V H261 H15 H 0 0 N N N 226.180 205.686 180.478 9.224 -0.431 1.574 H261 U7V 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 U7V O26 C25 SING N N 1 U7V C25 C21 SING N N 2 U7V C21 O22 SING N N 3 U7V C21 C20 SING N N 4 U7V O22 C23 SING N N 5 U7V C20 N19 SING N N 6 U7V C23 O24 DOUB N N 7 U7V C23 N19 SING N N 8 U7V N19 C16 SING N N 9 U7V C16 C15 DOUB Y N 10 U7V C16 C17 SING Y N 11 U7V C15 C14 SING Y N 12 U7V C17 C18 DOUB Y N 13 U7V C14 F27 SING N N 14 U7V C14 C13 DOUB Y N 15 U7V C18 C13 SING Y N 16 U7V C13 C10 SING N N 17 U7V C10 C11 DOUB Y N 18 U7V C10 C09 SING Y N 19 U7V C11 C12 SING Y N 20 U7V C09 N08 DOUB Y N 21 U7V C12 C07 DOUB Y N 22 U7V N08 C07 SING Y N 23 U7V C07 C04 SING N N 24 U7V C04 N03 DOUB Y N 25 U7V C04 N05 SING Y N 26 U7V N03 N02 SING Y N 27 U7V N05 N06 DOUB Y N 28 U7V N02 N06 SING Y N 29 U7V N02 C01 SING N N 30 U7V C11 H111 SING N N 31 U7V C01 H011 SING N N 32 U7V C01 H013 SING N N 33 U7V C01 H012 SING N N 34 U7V C09 H091 SING N N 35 U7V C12 H121 SING N N 36 U7V C15 H151 SING N N 37 U7V C17 H171 SING N N 38 U7V C18 H181 SING N N 39 U7V C20 H202 SING N N 40 U7V C20 H201 SING N N 41 U7V C21 H211 SING N N 42 U7V C25 H252 SING N N 43 U7V C25 H251 SING N N 44 U7V O26 H261 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 U7V SMILES ACDLabs 12.01 "c2cc(c1nn(C)nn1)ncc2c3c(F)cc(cc3)N4CC(OC4=O)CO" U7V InChI InChI 1.03 "InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)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" U7V InChIKey InChI 1.03 XFALPSLJIHVRKE-GFCCVEGCSA-N U7V SMILES_CANONICAL CACTVS 3.385 "Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@H](CO)OC4=O" U7V SMILES CACTVS 3.385 "Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[CH](CO)OC4=O" U7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CO" U7V SMILES "OpenEye OEToolkits" 2.0.7 "Cn1nc(nn1)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 U7V "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one" U7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{R})-3-[3-fluoranyl-4-[6-(2-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 U7V "Create component" 2020-04-30 RCSB U7V "Initial release" 2020-06-03 RCSB U7V "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 U7V torezolid ? ? 2 U7V "Sivextro, TR-700" ? ? ##