data_NFX
# 
_chem_comp.id                                    NFX 
_chem_comp.name                                  "7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C17 H17 Cl F N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Clinafloxacin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-06 
_chem_comp.pdbx_modified_date                    2009-02-20 
_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                        365.787 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NFX 
_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        ? 
_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 
NFX F    F    F  0 1 N N N -38.186 52.411 -36.349 -2.549 2.290  0.013  F    NFX 1  
NFX CL   CL   CL 0 0 N N N -37.434 57.643 -36.204 -0.845 -2.496 0.255  CL   NFX 2  
NFX O02  O02  O  0 1 N N N -37.621 53.434 -31.293 2.476  2.850  -0.073 O02  NFX 3  
NFX O03  O03  O  0 1 N N N -36.716 54.480 -28.962 5.658  0.306  0.048  O03  NFX 4  
NFX O    O    O  0 1 N N N -37.552 56.311 -28.609 5.043  2.438  -0.066 O    NFX 5  
NFX N01  N01  N  0 1 N N N -37.925 55.009 -37.730 -2.970 -0.434 0.165  N01  NFX 6  
NFX N    N    N  0 1 N N N -37.219 57.168 -32.964 1.791  -1.114 0.150  N    NFX 7  
NFX C01  C01  C  0 1 N N R -37.553 55.719 -39.989 -5.196 0.146  -0.613 C01  NFX 8  
NFX C02  C02  C  0 1 N N N -38.722 54.889 -39.821 -5.206 -0.112 0.912  C02  NFX 9  
NFX C03  C03  C  0 1 N N N -37.763 56.175 -38.601 -3.731 -0.054 -1.044 C03  NFX 10 
NFX C04  C04  C  0 1 N N N -38.338 54.004 -38.666 -3.729 0.125  1.313  C04  NFX 11 
NFX N05  N05  N  0 1 N N N -37.170 56.429 -41.098 -5.629 1.520  -0.900 N05  NFX 12 
NFX C06  C06  C  0 1 N N N -37.115 58.520 -33.506 1.556  -2.558 0.232  C06  NFX 13 
NFX C08  C08  C  0 1 N N N -36.424 59.565 -32.624 1.446  -3.331 -1.084 C08  NFX 14 
NFX C09  C09  C  0 1 N N N -35.721 59.037 -33.858 2.692  -3.484 -0.209 C09  NFX 15 
NFX C11  C11  C  0 1 Y N N -37.827 54.921 -36.259 -1.676 0.081  0.123  C11  NFX 16 
NFX C12  C12  C  0 1 Y N N -37.494 55.889 -33.868 0.701  -0.269 0.116  C12  NFX 17 
NFX C13  C13  C  0 1 Y N N -37.606 56.032 -35.471 -0.591 -0.781 0.158  C13  NFX 18 
NFX C14  C14  C  0 1 Y N N -37.621 54.687 -33.313 0.885  1.124  0.038  C14  NFX 19 
NFX C15  C15  C  0 1 Y N N -37.970 53.527 -35.586 -1.482 1.463  0.046  C15  NFX 20 
NFX C16  C16  C  0 1 N N N -37.145 56.940 -31.426 3.054  -0.669 0.118  C16  NFX 21 
NFX C17  C17  C  0 1 Y N N -37.876 53.405 -34.210 -0.219 1.980  0.004  C17  NFX 22 
NFX C18  C18  C  0 1 N N N -37.275 55.710 -30.886 3.358  0.674  0.042  C18  NFX 23 
NFX C19  C19  C  0 1 N N N -37.501 54.510 -31.783 2.259  1.652  -0.005 C19  NFX 24 
NFX C20  C20  C  0 1 N N N -37.154 55.493 -29.375 4.757  1.122  0.009  C20  NFX 25 
NFX H01  H01  H  0 1 N N N -36.579 55.355 -40.348 -5.841 -0.570 -1.122 H01  NFX 26 
NFX H02  H02  H  0 1 N N N -39.618 55.487 -39.597 -5.862 0.595  1.418  H02  NFX 27 
NFX H03  H03  H  0 1 N N N -38.667 56.800 -38.552 -3.335 0.874  -1.456 H03  NFX 28 
NFX H03A H03A H  0 0 N N N -36.895 56.765 -38.271 -3.668 -0.849 -1.788 H03A NFX 29 
NFX H04  H04  H  0 1 N N N -37.536 53.294 -38.916 -3.489 -0.411 2.231  H04  NFX 30 
NFX H04A H04A H  0 0 N N N -39.133 53.333 -38.309 -3.527 1.191  1.425  H04A NFX 31 
NFX H06  H06  H  0 1 N N N -38.075 58.450 -34.038 0.933  -2.886 1.063  H06  NFX 32 
NFX H08  H08  H  0 1 N N N -36.725 60.587 -32.351 0.749  -4.169 -1.118 H08  NFX 33 
NFX H08A H08A H  0 0 N N N -36.180 59.660 -31.556 1.547  -2.765 -2.010 H08A NFX 34 
NFX H09  H09  H  0 1 N N N -34.765 58.504 -33.965 3.613  -3.018 -0.560 H09  NFX 35 
NFX H09A H09A H  0 0 N N N -35.246 59.481 -34.745 2.815  -4.422 0.332  H09A NFX 36 
NFX H16  H16  H  0 1 N N N -36.986 57.787 -30.775 3.861  -1.387 0.153  H16  NFX 37 
NFX H17  H17  H  0 1 N N N -37.977 52.435 -33.747 -0.073 3.049  -0.056 H17  NFX 38 
NFX H02A H02A H  0 0 N N N -38.988 54.326 -40.728 -5.504 -1.138 1.127  H02A NFX 39 
NFX HO   HO   H  0 1 N N N -37.445 55.992 -27.721 5.977  2.684  -0.085 HO   NFX 40 
NFX H05  H05  H  0 1 N N N -37.077 57.396 -40.860 -6.573 1.676  -0.579 H05  NFX 41 
NFX H05A H05A H  0 0 N N N -36.293 56.082 -41.430 -4.994 2.191  -0.495 H05A NFX 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 
NFX F   C15  SING N N 1  
NFX CL  C13  SING N N 2  
NFX O02 C19  DOUB N N 3  
NFX O03 C20  DOUB N N 4  
NFX O   C20  SING N N 5  
NFX N01 C03  SING N N 6  
NFX N01 C04  SING N N 7  
NFX N01 C11  SING N N 8  
NFX N   C06  SING N N 9  
NFX N   C12  SING N N 10 
NFX N   C16  SING N N 11 
NFX C01 C02  SING N N 12 
NFX C01 C03  SING N N 13 
NFX C01 N05  SING N N 14 
NFX C01 H01  SING N N 15 
NFX C02 C04  SING N N 16 
NFX C02 H02  SING N N 17 
NFX C03 H03  SING N N 18 
NFX C03 H03A SING N N 19 
NFX C04 H04  SING N N 20 
NFX C04 H04A SING N N 21 
NFX C06 C08  SING N N 22 
NFX C06 C09  SING N N 23 
NFX C06 H06  SING N N 24 
NFX C08 C09  SING N N 25 
NFX C08 H08  SING N N 26 
NFX C08 H08A SING N N 27 
NFX C09 H09  SING N N 28 
NFX C09 H09A SING N N 29 
NFX C11 C13  DOUB N N 30 
NFX C11 C15  SING N N 31 
NFX C12 C13  SING N N 32 
NFX C12 C14  DOUB N N 33 
NFX C14 C17  SING Y N 34 
NFX C14 C19  SING Y N 35 
NFX C15 C17  DOUB Y N 36 
NFX C16 C18  DOUB Y N 37 
NFX C16 H16  SING Y N 38 
NFX C17 H17  SING N N 39 
NFX C18 C19  SING Y N 40 
NFX C18 C20  SING N N 41 
NFX C02 H02A SING N N 42 
NFX O   HO   SING N N 43 
NFX N05 H05  SING N N 44 
NFX N05 H05A 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 
NFX SMILES           ACDLabs              10.04 Fc2c(c(Cl)c1N(C=C(C(=O)O)C(=O)c1c2)C3CC3)N4CCC(N)C4                                                                                               
NFX InChI            InChI                1.02b InChI=1/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)/t8-/m1/s1/f/h24H 
NFX InChIKey         InChI                1.02b QGPKADBNRMWEQR-ATBKYAGYDS                                                                                                                         
NFX SMILES_CANONICAL CACTVS               3.341 N[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(O)=O                                                                                            
NFX SMILES           CACTVS               3.341 N[CH]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(O)=O                                                                                              
NFX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c2c(c(c(c1F)N3CC[C@H](C3)N)Cl)N(C=C(C2=O)C(=O)O)C4CC4                                                                                           
NFX SMILES           "OpenEye OEToolkits" 1.5.0 c1c2c(c(c(c1F)N3CCC(C3)N)Cl)N(C=C(C2=O)C(=O)O)C4CC4                                                                                               
# 
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 
NFX "SYSTEMATIC NAME" ACDLabs              10.04 "7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" 
NFX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid"            
# 
