data_5TA # _chem_comp.id 5TA _chem_comp.name "(5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-27 _chem_comp.pdbx_modified_date 2016-02-19 _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 433.887 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TA _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 5F03 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5TA C1 C1 C 0 1 N N N -19.046 15.188 -13.648 0.615 -0.239 1.026 C1 5TA 1 5TA C4 C2 C 0 1 N N N -14.830 19.289 -15.826 -5.295 -0.328 -0.311 C4 5TA 2 5TA C5 C3 C 0 1 N N N -15.399 18.243 -16.055 -4.335 -1.001 -0.249 C5 5TA 3 5TA C6 C4 C 0 1 Y N N -17.609 15.189 -15.742 -0.817 -2.070 0.295 C6 5TA 4 5TA C7 C5 C 0 1 Y N N -14.678 21.678 -15.053 -6.406 1.850 -0.057 C7 5TA 5 5TA C8 C6 C 0 1 N N S -19.924 13.073 -13.631 2.681 -1.180 1.271 C8 5TA 6 5TA C9 C7 C 0 1 N N N -18.994 13.158 -14.867 1.677 -2.255 0.810 C9 5TA 7 5TA C10 C8 C 0 1 Y N N -14.096 20.513 -15.585 -6.466 0.493 -0.387 C10 5TA 8 5TA C13 C9 C 0 1 Y N N -16.983 16.420 -15.424 -1.945 -1.269 0.224 C13 5TA 9 5TA C17 C10 C 0 1 N N N -19.685 11.895 -12.673 3.794 -1.011 0.235 C17 5TA 10 5TA C18 C11 C 0 1 Y N N -18.024 11.403 -10.982 5.782 0.244 -0.117 C18 5TA 11 5TA C19 C12 C 0 1 Y N N -16.709 11.661 -10.528 6.725 1.188 0.265 C19 5TA 12 5TA C20 C13 C 0 1 Y N N -16.284 11.147 -9.306 7.796 1.466 -0.562 C20 5TA 13 5TA C22 C14 C 0 1 Y N N -17.319 14.532 -16.949 -0.899 -3.418 -0.033 C22 5TA 14 5TA C23 C15 C 0 1 Y N N -16.409 15.102 -17.848 -2.105 -3.966 -0.431 C23 5TA 15 5TA C24 C16 C 0 1 Y N N -18.496 10.111 -9.029 6.991 -0.136 -2.152 C24 5TA 16 5TA C25 C17 C 0 1 Y N N -12.682 22.810 -15.093 -8.651 2.117 -0.503 C25 5TA 17 5TA C26 C18 C 0 1 N N N -14.902 11.422 -8.759 8.820 2.491 -0.148 C26 5TA 18 5TA C27 C19 C 0 1 Y N N -12.726 20.528 -15.835 -7.692 -0.050 -0.795 C27 5TA 19 5TA C28 C20 C 0 1 Y N N -15.793 16.324 -17.550 -3.235 -3.178 -0.506 C28 5TA 20 5TA CL1 CL1 CL 0 0 N N N -16.446 21.708 -14.631 -4.898 2.549 0.444 CL1 5TA 21 5TA N12 N1 N 0 1 Y N N -13.995 22.811 -14.824 -7.484 2.604 -0.128 N12 5TA 22 5TA C31 C21 C 0 1 Y N N -11.995 21.700 -15.598 -8.792 0.786 -0.851 C31 5TA 23 5TA C14 C22 C 0 1 Y N N -16.071 16.984 -16.340 -3.164 -1.822 -0.173 C14 5TA 24 5TA N2 N2 N 0 1 N N N -18.534 14.562 -14.809 0.408 -1.520 0.692 N2 5TA 25 5TA O3 O1 O 0 1 N N N -19.842 14.324 -12.944 1.881 0.034 1.364 O3 5TA 26 5TA O11 O2 O 0 1 N N N -18.801 16.350 -13.304 -0.264 0.599 1.018 O11 5TA 27 5TA O15 O3 O 0 1 N N N -18.350 11.993 -12.191 4.725 -0.028 0.692 O15 5TA 28 5TA C29 C23 C 0 1 Y N N -18.946 10.625 -10.250 5.918 -0.418 -1.329 C29 5TA 29 5TA C30 C24 C 0 1 Y N N -17.186 10.371 -8.572 7.929 0.805 -1.769 C30 5TA 30 5TA N21 N3 N 0 1 N N N -13.793 10.833 -9.567 9.892 1.833 0.610 N21 5TA 31 5TA H1 H1 H 0 1 N N N -20.948 12.964 -14.017 3.101 -1.436 2.244 H1 5TA 32 5TA H2 H2 H 0 1 N N N -19.546 12.956 -15.797 1.974 -2.664 -0.156 H2 5TA 33 5TA H3 H3 H 0 1 N N N -18.151 12.457 -14.782 1.593 -3.048 1.553 H3 5TA 34 5TA H4 H4 H 0 1 N N N -17.202 16.920 -14.492 -1.882 -0.220 0.475 H4 5TA 35 5TA H5 H5 H 0 1 N N N -20.392 11.947 -11.832 4.309 -1.962 0.096 H5 5TA 36 5TA H6 H6 H 0 1 N N N -19.821 10.944 -13.208 3.363 -0.690 -0.713 H6 5TA 37 5TA H7 H7 H 0 1 N N N -16.036 12.256 -11.128 6.621 1.704 1.207 H7 5TA 38 5TA H8 H8 H 0 1 N N N -17.796 13.591 -17.183 -0.018 -4.040 0.023 H8 5TA 39 5TA H9 H9 H 0 1 N N N -16.181 14.597 -18.775 -2.161 -5.013 -0.689 H9 5TA 40 5TA H10 H10 H 0 1 N N N -19.160 9.507 -8.428 7.097 -0.651 -3.095 H10 5TA 41 5TA H11 H11 H 0 1 N N N -12.123 23.716 -14.910 -9.510 2.771 -0.547 H11 5TA 42 5TA H12 H12 H 0 1 N N N -14.845 11.007 -7.742 9.240 2.964 -1.036 H12 5TA 43 5TA H13 H13 H 0 1 N N N -14.758 12.512 -8.719 8.345 3.248 0.476 H13 5TA 44 5TA H14 H14 H 0 1 N N N -12.231 19.644 -16.208 -7.775 -1.094 -1.058 H14 5TA 45 5TA H15 H15 H 0 1 N N N -15.100 16.762 -18.254 -4.174 -3.609 -0.817 H15 5TA 46 5TA H16 H16 H 0 1 N N N -10.935 21.745 -15.799 -9.753 0.402 -1.161 H16 5TA 47 5TA H17 H17 H 0 1 N N N -19.946 10.436 -10.613 5.186 -1.153 -1.628 H17 5TA 48 5TA H18 H18 H 0 1 N N N -16.871 9.957 -7.625 8.767 1.025 -2.414 H18 5TA 49 5TA H19 H19 H 0 1 N N N -12.916 11.057 -9.143 10.306 1.084 0.075 H19 5TA 50 5TA H20 H20 H 0 1 N N N -13.900 9.839 -9.606 10.592 2.499 0.900 H20 5TA 51 # 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 5TA C23 C28 DOUB Y N 1 5TA C23 C22 SING Y N 2 5TA C28 C14 SING Y N 3 5TA C22 C6 DOUB Y N 4 5TA C14 C5 SING N N 5 5TA C14 C13 DOUB Y N 6 5TA C5 C4 TRIP N N 7 5TA C27 C31 DOUB Y N 8 5TA C27 C10 SING Y N 9 5TA C4 C10 SING N N 10 5TA C6 C13 SING Y N 11 5TA C6 N2 SING N N 12 5TA C31 C25 SING Y N 13 5TA C10 C7 DOUB Y N 14 5TA C25 N12 DOUB Y N 15 5TA C7 N12 SING Y N 16 5TA C7 CL1 SING N N 17 5TA C9 N2 SING N N 18 5TA C9 C8 SING N N 19 5TA N2 C1 SING N N 20 5TA C1 O11 DOUB N N 21 5TA C1 O3 SING N N 22 5TA C8 O3 SING N N 23 5TA C8 C17 SING N N 24 5TA C17 O15 SING N N 25 5TA O15 C18 SING N N 26 5TA C18 C19 DOUB Y N 27 5TA C18 C29 SING Y N 28 5TA C19 C20 SING Y N 29 5TA C29 C24 DOUB Y N 30 5TA N21 C26 SING N N 31 5TA C20 C26 SING N N 32 5TA C20 C30 DOUB Y N 33 5TA C24 C30 SING Y N 34 5TA C8 H1 SING N N 35 5TA C9 H2 SING N N 36 5TA C9 H3 SING N N 37 5TA C13 H4 SING N N 38 5TA C17 H5 SING N N 39 5TA C17 H6 SING N N 40 5TA C19 H7 SING N N 41 5TA C22 H8 SING N N 42 5TA C23 H9 SING N N 43 5TA C24 H10 SING N N 44 5TA C25 H11 SING N N 45 5TA C26 H12 SING N N 46 5TA C26 H13 SING N N 47 5TA C27 H14 SING N N 48 5TA C28 H15 SING N N 49 5TA C31 H16 SING N N 50 5TA C29 H17 SING N N 51 5TA C30 H18 SING N N 52 5TA N21 H19 SING N N 53 5TA N21 H20 SING N N 54 # 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 5TA InChI InChI 1.03 "InChI=1S/C24H20ClN3O3/c25-23-19(6-3-11-27-23)10-9-17-4-1-7-20(12-17)28-15-22(31-24(28)29)16-30-21-8-2-5-18(13-21)14-26/h1-8,11-13,22H,14-16,26H2/t22-/m0/s1" 5TA InChIKey InChI 1.03 DALBYXAUBIFWAM-QFIPXVFZSA-N 5TA SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(OC[C@@H]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1" 5TA SMILES CACTVS 3.385 "NCc1cccc(OC[CH]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1" 5TA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)OC[C@@H]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)CN" 5TA SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)OCC2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)CN" # 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 5TA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-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 5TA "Create component" 2015-11-27 EBI 5TA "Initial release" 2016-02-24 RCSB #