data_CPF
# 
_chem_comp.id                                    CPF 
_chem_comp.name                                  "1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C17 H18 F N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        331.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CPF 
_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        1OYE 
_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 
CPF O2   O2   O 0 1 N N N -78.406 115.060 134.715 1.593  0.229  5.201  O2   CPF 1  
CPF C3   C3   C 0 1 N N N -77.930 115.667 133.748 0.357  0.257  4.662  C3   CPF 2  
CPF O1   O1   O 0 1 N N N -76.951 116.468 133.849 -0.615 0.382  5.379  O1   CPF 3  
CPF C2   C2   C 0 1 Y N N -78.534 115.417 132.387 0.188  0.137  3.207  C2   CPF 4  
CPF C1   C1   C 0 1 Y N N -79.585 114.543 132.350 -1.071 0.165  2.644  C1   CPF 5  
CPF N1   N1   N 0 1 Y N N -80.235 114.176 131.236 -1.263 0.059  1.322  N1   CPF 6  
CPF C10  C10  C 0 1 Y N N -79.816 114.673 130.003 -0.225 -0.084 0.426  C10  CPF 7  
CPF C9   C9   C 0 1 Y N N -80.476 114.286 128.826 -0.480 -0.190 -0.936 C9   CPF 8  
CPF C8   C8   C 0 1 Y N N -80.082 114.758 127.581 0.573  -0.334 -1.824 C8   CPF 9  
CPF N2   N2   N 0 1 N N N -80.688 114.340 126.399 0.316  -0.440 -3.189 N2   CPF 10 
CPF C17  C17  C 0 1 N N N -81.678 113.263 126.506 0.883  0.758  -3.819 C17  CPF 11 
CPF C16  C16  C 0 1 N N N -81.941 112.644 125.149 0.531  0.772  -5.307 C16  CPF 12 
CPF N3   N3   N 0 1 N N N -82.360 113.697 124.184 -0.925 0.853  -5.470 N3   CPF 13 
CPF C15  C15  C 0 1 N N N -81.342 114.762 124.076 -1.491 -0.345 -4.839 C15  CPF 14 
CPF C14  C14  C 0 1 N N N -81.104 115.370 125.436 -1.140 -0.359 -3.351 C14  CPF 15 
CPF C7   C7   C 0 1 Y N N -78.960 115.635 127.573 1.891  -0.374 -1.362 C7   CPF 16 
CPF F1   F1   F 0 1 N N N -78.477 116.069 126.385 2.908  -0.514 -2.240 F1   CPF 17 
CPF C6   C6   C 0 1 Y N N -78.316 116.032 128.702 2.156  -0.271 -0.026 C6   CPF 18 
CPF C5   C5   C 0 1 Y N N -78.731 115.561 129.963 1.104  -0.126 0.881  C5   CPF 19 
CPF C4   C4   C 0 1 Y N N -78.056 115.988 131.179 1.359  -0.007 2.327  C4   CPF 20 
CPF O3   O3   O 0 1 N N N -77.097 116.816 131.076 2.492  -0.031 2.776  O3   CPF 21 
CPF C11  C11  C 0 1 N N N -81.329 113.219 131.277 -2.634 0.098  0.808  C11  CPF 22 
CPF C12  C12  C 0 1 N N N -82.726 113.735 131.156 -3.568 -1.049 1.198  C12  CPF 23 
CPF C13  C13  C 0 1 N N N -82.239 113.185 132.461 -3.761 0.337  1.815  C13  CPF 24 
CPF HO2  HO2  H 0 1 N N N -79.139 114.460 134.639 1.705  0.308  6.158  HO2  CPF 25 
CPF H1   H1   H 0 1 N N N -79.937 114.098 133.296 -1.929 0.276  3.289  H1   CPF 26 
CPF H9   H9   H 0 1 N N N -81.330 113.590 128.881 -1.496 -0.160 -1.301 H9   CPF 27 
CPF H171 1H17 H 0 0 N N N -82.619 113.613 126.991 1.966  0.752  -3.702 H171 CPF 28 
CPF H172 2H17 H 0 0 N N N -81.377 112.498 127.259 0.472  1.648  -3.341 H172 CPF 29 
CPF H161 1H16 H 0 0 N N N -82.679 111.810 125.205 0.898  -0.141 -5.775 H161 CPF 30 
CPF H162 2H16 H 0 0 N N N -81.066 112.061 124.778 0.998  1.635  -5.782 H162 CPF 31 
CPF HN3  HN3  H 0 1 N N N -83.276 114.078 124.420 -1.111 0.776  -6.458 HN3  CPF 32 
CPF H151 1H15 H 0 0 N N N -81.613 115.529 123.313 -1.081 -1.235 -5.317 H151 CPF 33 
CPF H152 2H15 H 0 0 N N N -80.399 114.397 123.607 -2.575 -0.339 -4.956 H152 CPF 34 
CPF H141 1H14 H 0 0 N N N -80.375 116.212 125.391 -1.607 -1.222 -2.876 H141 CPF 35 
CPF H142 2H14 H 0 0 N N N -81.993 115.938 125.796 -1.507 0.554  -2.884 H142 CPF 36 
CPF H6   H6   H 0 1 N N N -77.467 116.728 128.596 3.176  -0.302 0.327  H6   CPF 37 
CPF H11  H11  H 0 1 N N N -80.713 112.456 130.746 -2.751 0.525  -0.188 H11  CPF 38 
CPF H121 1H12 H 0 0 N N N -83.590 113.524 130.484 -3.163 -1.832 1.837  H121 CPF 39 
CPF H122 2H12 H 0 0 N N N -83.187 114.696 130.827 -4.299 -1.376 0.459  H122 CPF 40 
CPF H131 1H13 H 0 0 N N N -82.187 113.566 133.508 -3.481 0.465  2.861  H131 CPF 41 
CPF H132 2H13 H 0 0 N N N -82.590 112.394 133.164 -4.618 0.922  1.482  H132 CPF 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 
CPF O2  C3   SING N N 1  
CPF O2  HO2  SING N N 2  
CPF C3  O1   DOUB N N 3  
CPF C3  C2   SING N N 4  
CPF C2  C1   DOUB Y N 5  
CPF C2  C4   SING Y N 6  
CPF C1  N1   SING Y N 7  
CPF C1  H1   SING N N 8  
CPF N1  C10  SING Y N 9  
CPF N1  C11  SING N N 10 
CPF C10 C9   DOUB Y N 11 
CPF C10 C5   SING Y N 12 
CPF C9  C8   SING Y N 13 
CPF C9  H9   SING N N 14 
CPF C8  N2   SING N N 15 
CPF C8  C7   DOUB Y N 16 
CPF N2  C17  SING N N 17 
CPF N2  C14  SING N N 18 
CPF C17 C16  SING N N 19 
CPF C17 H171 SING N N 20 
CPF C17 H172 SING N N 21 
CPF C16 N3   SING N N 22 
CPF C16 H161 SING N N 23 
CPF C16 H162 SING N N 24 
CPF N3  C15  SING N N 25 
CPF N3  HN3  SING N N 26 
CPF C15 C14  SING N N 27 
CPF C15 H151 SING N N 28 
CPF C15 H152 SING N N 29 
CPF C14 H141 SING N N 30 
CPF C14 H142 SING N N 31 
CPF C7  F1   SING N N 32 
CPF C7  C6   SING Y N 33 
CPF C6  C5   DOUB Y N 34 
CPF C6  H6   SING N N 35 
CPF C5  C4   SING Y N 36 
CPF C4  O3   DOUB N N 37 
CPF C11 C12  SING N N 38 
CPF C11 C13  SING N N 39 
CPF C11 H11  SING N N 40 
CPF C12 C13  SING N N 41 
CPF C12 H121 SING N N 42 
CPF C12 H122 SING N N 43 
CPF C13 H131 SING N N 44 
CPF C13 H132 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 
CPF SMILES           ACDLabs              10.04 O=C(O)C2=CN(c1cc(c(F)cc1C2=O)N3CCNCC3)C4CC4                                                                                      
CPF InChI            InChI                1.02b InChI=1/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)/f/h23H 
CPF InChIKey         InChI                1.02b MYSWGUAQZAJSOK-MPIMZMORCO                                                                                                        
CPF SMILES_CANONICAL CACTVS               3.341 OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O                                                                                      
CPF SMILES           CACTVS               3.341 OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O                                                                                      
CPF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4                                                                                    
CPF SMILES           "OpenEye OEToolkits" 1.5.0 c1c2c(cc(c1F)N3CCNCC3)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 
CPF "SYSTEMATIC NAME" ACDLabs              10.04 "1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid" 
CPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid"            
# 
