data_MFX # _chem_comp.id MFX _chem_comp.name "1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 F N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms moxifloxacin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-15 _chem_comp.pdbx_modified_date 2021-03-01 _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 401.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MFX _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 3FOF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 MFX F F F 0 1 N N N -21.338 52.322 -35.214 1.756 -2.488 -0.413 F MFX 1 MFX O01 O01 O 0 1 N N N -23.035 47.650 -35.267 0.295 1.992 0.254 O01 MFX 2 MFX O02 O02 O 0 1 N N N -22.859 51.522 -30.423 -3.291 -2.747 -0.217 O02 MFX 3 MFX O03 O03 O 0 1 N N N -23.316 50.923 -28.096 -5.821 -2.191 -0.013 O03 MFX 4 MFX O O O 0 1 N N N -25.104 49.626 -28.155 -6.295 -0.043 0.301 O MFX 5 MFX N01 N01 N 0 1 N N N -21.961 50.057 -36.770 2.360 0.185 -0.083 N01 MFX 6 MFX N02 N02 N 0 1 N N N -21.267 52.101 -39.610 5.130 0.892 -0.763 N02 MFX 7 MFX N N N 0 1 N N N -23.795 47.904 -32.084 -2.349 1.141 0.261 N MFX 8 MFX C01 C01 C 0 1 N N S -22.081 49.693 -39.151 4.312 -1.175 0.335 C01 MFX 9 MFX C02 C02 C 0 1 N N S -22.251 51.187 -38.912 4.501 -0.415 -0.992 C02 MFX 10 MFX C03 C03 C 0 1 N N N -21.626 49.074 -37.819 3.130 -0.458 1.003 C03 MFX 11 MFX C04 C04 C 0 1 N N N -22.110 51.368 -37.415 3.018 -0.127 -1.372 C04 MFX 12 MFX C05 C05 C 0 1 N N N -21.272 49.324 -40.423 5.553 -1.181 1.198 C05 MFX 13 MFX C06 C06 C 0 1 N N N -24.102 46.598 -32.684 -2.021 2.558 0.437 C06 MFX 14 MFX C07 C07 C 0 1 N N N -20.477 50.435 -41.182 6.118 0.231 1.360 C07 MFX 15 MFX C08 C08 C 0 1 N N N -24.391 45.428 -31.727 -2.432 3.521 -0.678 C08 MFX 16 MFX C09 C09 C 0 1 N N N -25.536 46.055 -32.513 -3.182 3.530 0.655 C09 MFX 17 MFX C10 C10 C 0 1 N N N -21.067 51.832 -41.055 6.399 0.793 -0.038 C10 MFX 18 MFX C11 C11 C 0 1 Y N N -22.208 49.938 -35.306 1.033 -0.249 -0.080 C11 MFX 19 MFX C12 C12 C 0 1 Y N N -23.136 49.039 -33.005 -1.317 0.239 0.093 C12 MFX 20 MFX C13 C13 C 0 1 Y N N -22.807 48.870 -34.612 0.008 0.672 0.090 C13 MFX 21 MFX C14 C14 C 0 1 Y N N -22.844 50.200 -32.426 -1.591 -1.130 -0.078 C14 MFX 22 MFX C15 C15 C 0 1 Y N N -21.903 51.274 -34.562 0.747 -1.604 -0.248 C15 MFX 23 MFX C16 C16 C 0 1 N N N -24.061 48.167 -30.601 -3.636 0.773 0.277 C16 MFX 24 MFX C17 C17 C 0 1 Y N N -22.183 51.410 -33.238 -0.547 -2.043 -0.248 C17 MFX 25 MFX C18 C18 C 0 1 N N N -23.744 49.389 -30.039 -4.027 -0.541 0.119 C18 MFX 26 MFX C19 C19 C 0 1 N N N -23.127 50.473 -30.904 -2.995 -1.573 -0.073 C19 MFX 27 MFX C20 C20 C 0 1 N N N -24.012 49.794 -28.577 -5.451 -0.904 0.142 C20 MFX 28 MFX C C C 0 1 N N N -24.308 47.157 -35.582 0.375 2.791 -0.928 C MFX 29 MFX H01 H01 H 0 1 N N N -23.040 49.230 -39.428 4.030 -2.205 0.120 H01 MFX 30 MFX H02 H02 H 0 1 N N N -23.224 51.480 -39.333 5.032 -1.005 -1.739 H02 MFX 31 MFX H03 H03 H 0 1 N N N -20.544 48.879 -37.834 3.496 0.296 1.699 H03 MFX 32 MFX H03A H03A H 0 0 N N N -22.125 48.111 -37.636 2.504 -1.180 1.527 H03A MFX 33 MFX H04 H04 H 0 1 N N N -23.007 51.869 -37.021 2.564 -1.008 -1.827 H04 MFX 34 MFX H04A H04A H 0 0 N N N -21.221 51.981 -37.204 2.956 0.726 -2.047 H04A MFX 35 MFX H05 H05 H 0 1 N N N -20.530 48.575 -40.109 5.303 -1.582 2.181 H05 MFX 36 MFX H05A H05A H 0 0 N N N -22.042 49.012 -41.144 6.307 -1.818 0.735 H05A MFX 37 MFX H06 H06 H 0 1 N N N -23.425 46.765 -33.535 -1.087 2.763 0.960 H06 MFX 38 MFX H07 H07 H 0 1 N N N -19.458 50.461 -40.769 5.392 0.862 1.872 H07 MFX 39 MFX H07A H07A H 0 0 N N N -20.511 50.174 -42.250 7.044 0.193 1.934 H07A MFX 40 MFX HN02 HN02 H 0 0 N N N -21.609 53.037 -39.522 5.247 1.394 -1.630 HN02 MFX 41 MFX H08 H08 H 0 1 N N N -24.007 44.397 -31.720 -1.769 4.360 -0.888 H08 MFX 42 MFX H08A H08A H 0 0 N N N -24.190 45.208 -30.668 -2.947 3.101 -1.542 H08A MFX 43 MFX H09 H09 H 0 1 N N N -26.456 46.551 -32.170 -4.190 3.115 0.669 H09 MFX 44 MFX H09A H09A H 0 0 N N N -26.327 45.688 -33.184 -3.012 4.374 1.323 H09A MFX 45 MFX H10 H10 H 0 1 N N N -22.028 51.887 -41.587 7.075 0.126 -0.573 H10 MFX 46 MFX H10A H10A H 0 0 N N N -20.392 52.579 -41.498 6.848 1.783 0.048 H10A MFX 47 MFX H16 H16 H 0 1 N N N -24.499 47.393 -29.989 -4.393 1.530 0.417 H16 MFX 48 MFX H17 H17 H 0 1 N N N -21.958 52.338 -32.733 -0.763 -3.093 -0.378 H17 MFX 49 MFX H H H 0 1 N N N -24.891 47.028 -34.658 0.610 3.820 -0.656 H MFX 50 MFX HA HA H 0 1 N N N -24.823 47.869 -36.244 1.157 2.399 -1.579 HA MFX 51 MFX HB HB H 0 1 N N N -24.210 46.187 -36.092 -0.581 2.762 -1.451 HB MFX 52 MFX HO03 HO03 H 0 0 N N N -23.863 51.393 -27.478 -6.769 -2.381 0.009 HO03 MFX 53 # # 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 MFX F C15 SING N N 1 MFX O01 C13 SING N N 2 MFX O01 C SING N N 3 MFX O02 C19 DOUB N N 4 MFX O03 C20 SING N N 5 MFX O C20 DOUB N N 6 MFX N01 C03 SING N N 7 MFX N01 C04 SING N N 8 MFX N01 C11 SING N N 9 MFX N02 C02 SING N N 10 MFX N02 C10 SING N N 11 MFX N02 HN02 SING N N 12 MFX N C06 SING N N 13 MFX N C12 SING N N 14 MFX N C16 SING N N 15 MFX C01 C02 SING N N 16 MFX C01 C03 SING N N 17 MFX C01 C05 SING N N 18 MFX C01 H01 SING N N 19 MFX C02 C04 SING N N 20 MFX C02 H02 SING N N 21 MFX C03 H03 SING N N 22 MFX C03 H03A SING N N 23 MFX C04 H04 SING N N 24 MFX C04 H04A SING N N 25 MFX C05 C07 SING N N 26 MFX C05 H05 SING N N 27 MFX C05 H05A SING N N 28 MFX C06 C08 SING N N 29 MFX C06 C09 SING N N 30 MFX C06 H06 SING N N 31 MFX C07 C10 SING N N 32 MFX C07 H07 SING N N 33 MFX C07 H07A SING N N 34 MFX C08 C09 SING N N 35 MFX C08 H08 SING N N 36 MFX C08 H08A SING N N 37 MFX C09 H09 SING N N 38 MFX C09 H09A SING N N 39 MFX C10 H10 SING N N 40 MFX C10 H10A SING N N 41 MFX C11 C13 DOUB Y N 42 MFX C11 C15 SING Y N 43 MFX C12 C13 SING Y N 44 MFX C12 C14 DOUB Y N 45 MFX C14 C17 SING Y N 46 MFX C14 C19 SING N N 47 MFX C15 C17 DOUB Y N 48 MFX C16 C18 DOUB N N 49 MFX C16 H16 SING N N 50 MFX C17 H17 SING N N 51 MFX C18 C19 SING N N 52 MFX C18 C20 SING N N 53 MFX C H SING N N 54 MFX C HA SING N N 55 MFX C HB SING N N 56 MFX O03 HO03 SING N N 57 # # 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 MFX SMILES ACDLabs 10.04 "Fc2cc1C(=O)C(C(=O)O)=CN(c1c(OC)c2N4CC3CCCNC3C4)C5CC5" MFX SMILES_CANONICAL CACTVS 3.341 "COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O" MFX SMILES CACTVS 3.341 "COc1c(N2C[CH]3CCCN[CH]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O" MFX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O" MFX SMILES "OpenEye OEToolkits" 1.5.0 "COc1c2c(cc(c1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O" MFX InChI InChI 1.03 "InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1" MFX InChIKey InChI 1.03 FABPRXSRWADJSP-MEDUHNTESA-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 MFX "SYSTEMATIC NAME" ACDLabs 10.04 "1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" MFX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-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 MFX "Create component" 2009-01-15 PDBJ MFX "Modify aromatic_flag" 2011-06-04 RCSB MFX "Modify descriptor" 2011-06-04 RCSB MFX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MFX _pdbx_chem_comp_synonyms.name moxifloxacin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##