data_55Y # _chem_comp.id 55Y _chem_comp.name "(5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-31 _chem_comp.pdbx_modified_date 2015-09-18 _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 344.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 55Y _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 5CY3 _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 55Y N1 N1 N 0 1 Y N N -9.028 -16.572 -17.242 -5.354 -1.355 -0.130 N1 55Y 1 55Y N3 N2 N 0 1 N N N -1.578 -10.481 -17.372 4.574 -0.762 -1.255 N3 55Y 2 55Y C4 C1 C 0 1 Y N N -7.041 -13.707 -16.425 -2.055 0.154 0.007 C4 55Y 3 55Y C5 C2 C 0 1 Y N N -7.753 -12.612 -16.324 -2.200 1.517 -0.034 C5 55Y 4 55Y C6 C3 C 0 1 Y N N -7.131 -11.367 -15.990 -1.062 2.372 0.011 C6 55Y 5 55Y C7 C4 C 0 1 Y N N -5.396 -10.009 -15.445 1.286 2.684 0.139 C7 55Y 6 55Y C8 C5 C 0 1 Y N N -5.740 -11.311 -15.771 0.257 1.755 0.102 C8 55Y 7 55Y C10 C6 C 0 1 Y N N -8.944 -15.260 -17.019 -4.558 -0.267 -0.114 C10 55Y 8 55Y C13 C7 C 0 1 N N R -1.454 -12.598 -16.535 2.937 -2.219 -0.352 C13 55Y 9 55Y C15 C8 C 0 1 N N N -1.209 -10.462 -16.058 4.854 -1.038 0.027 C15 55Y 10 55Y O1 O1 O 0 1 N N N -1.054 -9.520 -15.408 5.817 -0.580 0.608 O1 55Y 11 55Y C14 C9 C 0 1 N N N -1.728 -11.757 -17.818 3.343 -1.471 -1.636 C14 55Y 12 55Y O2 O2 O 0 1 N N N -1.117 -11.681 -15.579 3.975 -1.863 0.607 O2 55Y 13 55Y C1 C10 C 0 1 N N R -2.784 -13.323 -16.117 1.567 -1.751 0.142 C1 55Y 14 55Y C C11 C 0 1 N N N -2.474 -14.188 -14.958 1.292 -2.347 1.524 C 55Y 15 55Y O O3 O 0 1 N N N -3.654 -12.325 -15.800 1.553 -0.325 0.227 O 55Y 16 55Y C2 C12 C 0 1 Y N N -4.990 -12.482 -15.937 0.343 0.286 0.142 C2 55Y 17 55Y S S1 S 0 1 Y N N -6.745 -8.998 -15.472 0.552 4.232 0.060 S 55Y 18 55Y N N3 N 0 1 Y N N -7.703 -10.204 -15.856 -1.048 3.697 -0.019 N 55Y 19 55Y C3 C13 C 0 1 Y N N -5.611 -13.623 -16.237 -0.793 -0.455 0.095 C3 55Y 20 55Y C9 C14 C 0 1 Y N N -7.646 -14.986 -16.699 -3.267 -0.701 -0.035 C9 55Y 21 55Y C12 C15 C 0 1 Y N N -7.082 -16.221 -16.773 -3.294 -2.109 -0.003 C12 55Y 22 55Y N2 N4 N 0 1 Y N N -7.942 -17.158 -17.116 -4.541 -2.493 -0.059 N2 55Y 23 55Y C11 C16 C 0 1 N N N -10.257 -17.283 -17.636 -6.817 -1.348 -0.202 C11 55Y 24 55Y H1 H1 H 0 1 N N N -8.819 -12.649 -16.494 -3.188 1.947 -0.101 H1 55Y 25 55Y H2 H2 H 0 1 N N N -4.394 -9.684 -15.205 2.344 2.474 0.206 H2 55Y 26 55Y H3 H3 H 0 1 N N N -9.753 -14.547 -17.080 -4.884 0.762 -0.157 H3 55Y 27 55Y H4 H4 H 0 1 N N N -0.663 -13.338 -16.726 2.932 -3.295 -0.527 H4 55Y 28 55Y H6 H6 H 0 1 N N N -3.141 -13.931 -16.961 0.797 -2.082 -0.556 H6 55Y 29 55Y H7 H7 H 0 1 N N N -3.386 -14.713 -14.637 2.062 -2.017 2.222 H7 55Y 30 55Y H8 H8 H 0 1 N N N -1.709 -14.924 -15.244 0.315 -2.014 1.876 H8 55Y 31 55Y H9 H9 H 0 1 N N N -2.097 -13.570 -14.130 1.303 -3.435 1.459 H9 55Y 32 55Y H10 H10 H 0 1 N N N -5.021 -14.521 -16.344 -0.725 -1.533 0.125 H10 55Y 33 55Y H11 H11 H 0 1 N N N -6.039 -16.414 -16.572 -2.433 -2.759 0.058 H11 55Y 34 55Y H12 H12 H 0 1 N N N -10.033 -18.350 -17.783 -7.231 -1.319 0.806 H12 55Y 35 55Y H13 H13 H 0 1 N N N -11.014 -17.173 -16.845 -7.149 -0.470 -0.756 H13 55Y 36 55Y H14 H14 H 0 1 N N N -10.642 -16.857 -18.574 -7.161 -2.249 -0.710 H14 55Y 37 55Y H5 H5 H 0 1 N N N -1.719 -9.665 -17.932 5.096 -0.186 -1.834 H5 55Y 38 55Y H15 H15 H 0 1 N N N -2.747 -11.929 -18.196 2.567 -0.762 -1.927 H15 55Y 39 55Y H16 H16 H 0 1 N N N -1.000 -11.990 -18.609 3.541 -2.175 -2.444 H16 55Y 40 # 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 55Y C14 N3 SING N N 1 55Y C14 C13 SING N N 2 55Y C11 N1 SING N N 3 55Y N3 C15 SING N N 4 55Y N1 N2 SING Y N 5 55Y N1 C10 SING Y N 6 55Y N2 C12 DOUB Y N 7 55Y C10 C9 DOUB Y N 8 55Y C12 C9 SING Y N 9 55Y C9 C4 SING N N 10 55Y C13 C1 SING N N 11 55Y C13 O2 SING N N 12 55Y C4 C5 DOUB Y N 13 55Y C4 C3 SING Y N 14 55Y C5 C6 SING Y N 15 55Y C3 C2 DOUB Y N 16 55Y C1 O SING N N 17 55Y C1 C SING N N 18 55Y C15 O2 SING N N 19 55Y C15 O1 DOUB N N 20 55Y C6 N DOUB Y N 21 55Y C6 C8 SING Y N 22 55Y C2 O SING N N 23 55Y C2 C8 SING Y N 24 55Y N S SING Y N 25 55Y C8 C7 DOUB Y N 26 55Y S C7 SING Y N 27 55Y C5 H1 SING N N 28 55Y C7 H2 SING N N 29 55Y C10 H3 SING N N 30 55Y C13 H4 SING N N 31 55Y C1 H6 SING N N 32 55Y C H7 SING N N 33 55Y C H8 SING N N 34 55Y C H9 SING N N 35 55Y C3 H10 SING N N 36 55Y C12 H11 SING N N 37 55Y C11 H12 SING N N 38 55Y C11 H13 SING N N 39 55Y C11 H14 SING N N 40 55Y N3 H5 SING N N 41 55Y C14 H15 SING N N 42 55Y C14 H16 SING N N 43 # 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 55Y SMILES ACDLabs 12.01 "n4(ncc(c3cc1nscc1c(OC(C2OC(NC2)=O)C)c3)c4)C" 55Y InChI InChI 1.03 "InChI=1S/C16H16N4O3S/c1-9(15-6-17-16(21)23-15)22-14-4-10(11-5-18-20(2)7-11)3-13-12(14)8-24-19-13/h3-5,7-9,15H,6H2,1-2H3,(H,17,21)/t9-,15-/m1/s1" 55Y InChIKey InChI 1.03 MKTGBKHCRFUALQ-RFAUZJTJSA-N 55Y SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Oc1cc(cc2nscc12)c3cnn(C)c3)[C@H]4CNC(=O)O4" 55Y SMILES CACTVS 3.385 "C[CH](Oc1cc(cc2nscc12)c3cnn(C)c3)[CH]4CNC(=O)O4" 55Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]([C@H]1CNC(=O)O1)Oc2cc(cc3c2csn3)c4cnn(c4)C" 55Y SMILES "OpenEye OEToolkits" 1.9.2 "CC(C1CNC(=O)O1)Oc2cc(cc3c2csn3)c4cnn(c4)C" # 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 55Y "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one" 55Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-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 55Y "Create component" 2015-07-31 RCSB 55Y "Initial release" 2015-09-23 RCSB #