data_XED # _chem_comp.id XED _chem_comp.name DEXTROFLOXACINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 F N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 361.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XED _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 XED C1 C1 C 0 1 N N N 44.314 12.376 9.749 -0.063 1.152 -3.354 C1 XED 1 XED C2 C2 C 0 1 N N N 44.995 13.741 10.092 0.272 1.121 -4.846 C2 XED 2 XED N3 N3 N 0 1 N N N 45.323 11.322 9.962 0.341 -0.114 -2.731 N3 XED 3 XED N4 N4 N 0 1 N N N 45.450 13.709 11.507 -0.498 0.058 -5.503 N4 XED 4 XED C5 C5 C 0 1 N N N 45.696 11.264 11.389 -0.429 -1.177 -3.389 C5 XED 5 XED C6 C6 C 0 1 N N N 46.384 12.603 11.781 -0.094 -1.208 -4.880 C6 XED 6 XED C7 C7 C 0 1 N N N 46.105 14.982 11.862 -0.041 0.007 -6.898 C7 XED 7 XED C8 C8 C 0 1 Y N N 45.002 10.039 9.341 -0.093 -0.065 -1.405 C8 XED 8 XED C9 C9 C 0 1 Y N N 44.396 8.926 10.037 0.834 -0.174 -0.373 C9 XED 9 XED C10 C10 C 0 1 Y N N 45.323 9.878 7.936 -1.450 0.090 -1.130 C10 XED 10 XED F11 F11 F 0 1 N N N 45.879 10.868 7.260 -2.335 0.198 -2.145 F11 XED 11 XED C12 C12 C 0 1 Y N N 44.122 7.706 9.375 0.400 -0.111 0.947 C12 XED 12 XED C13 C13 C 0 1 Y N N 45.041 8.642 7.262 -1.893 0.134 0.173 C13 XED 13 XED C14 C14 C 0 1 Y N N 44.445 7.561 7.978 -0.972 0.028 1.218 C14 XED 14 XED O15 O15 O 0 1 N N N 44.031 8.971 11.404 2.146 -0.336 -0.683 O15 XED 15 XED N16 N16 N 0 1 Y N N 43.525 6.655 10.168 1.309 -0.190 1.990 N16 XED 16 XED C17 C17 C 0 1 Y N N 43.242 5.483 9.514 0.934 -0.182 3.275 C17 XED 17 XED C18 C18 C 0 1 N N R 42.337 7.101 11.026 2.741 -0.275 1.654 C18 XED 18 XED C19 C19 C 0 1 N N N 42.723 8.415 11.805 2.935 0.364 0.274 C19 XED 19 XED C20 C20 C 0 1 N N N 40.948 6.411 11.089 3.564 0.483 2.697 C20 XED 20 XED C21 C21 C 0 1 Y N N 43.480 5.165 8.205 -0.384 -0.062 3.660 C21 XED 21 XED C22 C22 C 0 1 Y N N 44.114 6.216 7.336 -1.419 0.060 2.621 C22 XED 22 XED O23 O23 O 0 1 N N N 42.598 2.976 8.436 0.114 -0.159 5.933 O23 XED 23 XED C24 C24 C 0 1 N N N 43.111 3.807 7.693 -0.749 -0.057 5.084 C24 XED 24 XED O25 O25 O 0 1 N N N 43.317 3.495 6.523 -2.042 0.060 5.447 O25 XED 25 XED O26 O26 O 0 1 N N N 44.362 6.011 6.141 -2.597 0.182 2.910 O26 XED 26 XED H1C1 1H1C H 0 0 N N N 43.868 12.354 8.727 -1.136 1.293 -3.226 H1C1 XED 27 XED H1C2 2H1C H 0 0 N N N 43.372 12.201 10.320 0.469 1.976 -2.880 H1C2 XED 28 XED H2C1 1H2C H 0 0 N N N 44.333 14.612 9.877 0.019 2.082 -5.294 H2C1 XED 29 XED H2C2 2H2C H 0 0 N N N 45.819 13.995 9.385 1.337 0.930 -4.975 H2C2 XED 30 XED H5C1 1H5C H 0 0 N N N 46.325 10.375 11.629 -0.176 -2.138 -2.940 H5C1 XED 31 XED H5C2 2H5C H 0 0 N N N 44.829 11.022 12.047 -1.494 -0.986 -3.260 H5C2 XED 32 XED H6C1 1H6C H 0 0 N N N 46.749 12.603 12.835 -0.626 -2.032 -5.355 H6C1 XED 33 XED H6C2 2H6C H 0 0 N N N 47.369 12.741 11.277 0.979 -1.349 -5.008 H6C2 XED 34 XED H7C1 1H7C H 0 0 N N N 46.446 14.958 12.923 -0.587 -0.771 -7.431 H7C1 XED 35 XED H7C2 2H7C H 0 0 N N N 45.449 15.859 11.656 -0.223 0.970 -7.376 H7C2 XED 36 XED H7C3 3H7C H 0 0 N N N 46.937 15.231 11.163 1.025 -0.214 -6.924 H7C3 XED 37 XED H13 H13 H 0 1 N N N 45.285 8.528 6.192 -2.945 0.250 0.385 H13 XED 38 XED H17 H17 H 0 1 N N N 42.762 4.697 10.121 1.693 -0.272 4.038 H17 XED 39 XED H18 H18 H 0 1 N N N 42.700 6.476 11.875 3.052 -1.319 1.624 H18 XED 40 XED H191 1H19 H 0 0 N N N 41.920 9.183 11.708 2.622 1.407 0.309 H191 XED 41 XED H192 2H19 H 0 0 N N N 42.686 8.247 12.907 3.986 0.307 -0.008 H192 XED 42 XED H201 1H20 H 0 0 N N N 40.083 6.736 11.714 4.621 0.429 2.434 H201 XED 43 XED H202 2H20 H 0 0 N N N 41.138 5.343 11.346 3.248 1.526 2.721 H202 XED 44 XED H203 3H20 H 0 0 N N N 40.576 6.357 10.040 3.410 0.033 3.678 H203 XED 45 XED H25 H25 H 0 1 N N N 43.083 2.634 6.198 -2.282 0.064 6.384 H25 XED 46 # 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 XED C1 C2 SING N N 1 XED C1 N3 SING N N 2 XED C1 H1C1 SING N N 3 XED C1 H1C2 SING N N 4 XED C2 N4 SING N N 5 XED C2 H2C1 SING N N 6 XED C2 H2C2 SING N N 7 XED N3 C5 SING N N 8 XED N3 C8 SING N N 9 XED N4 C6 SING N N 10 XED N4 C7 SING N N 11 XED C5 C6 SING N N 12 XED C5 H5C1 SING N N 13 XED C5 H5C2 SING N N 14 XED C6 H6C1 SING N N 15 XED C6 H6C2 SING N N 16 XED C7 H7C1 SING N N 17 XED C7 H7C2 SING N N 18 XED C7 H7C3 SING N N 19 XED C8 C9 DOUB Y N 20 XED C8 C10 SING Y N 21 XED C9 C12 SING Y N 22 XED C9 O15 SING N N 23 XED C10 F11 SING N N 24 XED C10 C13 DOUB Y N 25 XED C12 C14 DOUB Y N 26 XED C12 N16 SING Y N 27 XED C13 C14 SING Y N 28 XED C13 H13 SING N N 29 XED C14 C22 SING Y N 30 XED O15 C19 SING N N 31 XED N16 C17 SING Y N 32 XED N16 C18 SING N N 33 XED C17 C21 DOUB Y N 34 XED C17 H17 SING N N 35 XED C18 C19 SING N N 36 XED C18 C20 SING N N 37 XED C18 H18 SING N N 38 XED C19 H191 SING N N 39 XED C19 H192 SING N N 40 XED C20 H201 SING N N 41 XED C20 H202 SING N N 42 XED C20 H203 SING N N 43 XED C21 C22 SING Y N 44 XED C21 C24 SING N N 45 XED C22 O26 DOUB N N 46 XED O23 C24 DOUB N N 47 XED C24 O25 SING N N 48 XED O25 H25 SING N N 49 # 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 XED SMILES ACDLabs 10.04 "Fc4cc1c2N(C=C(C1=O)C(=O)O)C(COc2c4N3CCN(C)CC3)C" XED SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O" XED SMILES CACTVS 3.341 "C[CH]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O" XED SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1COc2c3c(cc(c2N4CCN(CC4)C)F)C(=O)C(=CN31)C(=O)O" XED SMILES "OpenEye OEToolkits" 1.5.0 "CC1COc2c3c(cc(c2N4CCN(CC4)C)F)C(=O)C(=CN31)C(=O)O" XED InChI InChI 1.03 "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1" XED InChIKey InChI 1.03 GSDSWSVVBLHKDQ-SNVBAGLBSA-N # 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 XED "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XED "Create component" 2005-03-15 RCSB XED "Modify descriptor" 2011-06-04 RCSB #