data_LZ9
# 
_chem_comp.id                                    LZ9 
_chem_comp.name                                  {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C17 H11 F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        360.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LZ9 
_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        2VTP 
_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 
LZ9 F1  F1  F 0 1 N N N 33.234 10.583 65.754 33.234 10.583 65.754 F1  LZ9 1  
LZ9 C2  C2  C 0 1 Y N N 32.426 9.513  65.650 32.426 9.513  65.650 C2  LZ9 2  
LZ9 C3  C3  C 0 1 Y N N 32.054 8.844  66.802 32.054 8.844  66.802 C3  LZ9 3  
LZ9 C4  C4  C 0 1 Y N N 31.235 7.741  66.701 31.235 7.741  66.701 C4  LZ9 4  
LZ9 C5  C5  C 0 1 Y N N 30.780 7.310  65.446 30.780 7.310  65.446 C5  LZ9 5  
LZ9 N6  N6  N 0 1 N N N 29.915 6.184  65.346 29.915 6.184  65.346 N6  LZ9 6  
LZ9 C7  C7  C 0 1 N N N 28.657 6.239  64.854 28.657 6.239  64.854 C7  LZ9 7  
LZ9 O8  O8  O 0 1 N N N 28.146 7.284  64.476 28.146 7.284  64.476 O8  LZ9 8  
LZ9 C9  C9  C 0 1 Y N N 27.936 4.963  64.709 27.936 4.963  64.709 C9  LZ9 9  
LZ9 N10 N10 N 0 1 Y N N 28.245 3.876  65.368 28.245 3.876  65.368 N10 LZ9 10 
LZ9 N11 N11 N 0 1 Y N N 27.367 2.937  64.934 27.367 2.937  64.934 N11 LZ9 11 
LZ9 C12 C12 C 0 1 Y N N 26.529 3.412  64.037 26.529 3.412  64.037 C12 LZ9 12 
LZ9 C13 C13 C 0 1 Y N N 26.861 4.717  63.850 26.861 4.717  63.850 C13 LZ9 13 
LZ9 N14 N14 N 0 1 N N N 26.323 5.665  62.998 26.323 5.665  62.998 N14 LZ9 14 
LZ9 C15 C15 C 0 1 N N N 25.359 5.444  62.091 25.359 5.444  62.091 C15 LZ9 15 
LZ9 O16 O16 O 0 1 N N N 24.816 4.335  61.968 24.816 4.335  61.968 O16 LZ9 16 
LZ9 C17 C17 C 0 1 Y N N 24.934 6.642  61.276 24.934 6.642  61.276 C17 LZ9 17 
LZ9 C18 C18 C 0 1 Y N N 23.662 7.214  61.428 23.662 7.214  61.428 C18 LZ9 18 
LZ9 F19 F19 F 0 1 N N N 22.803 6.641  62.294 22.803 6.641  62.294 F19 LZ9 19 
LZ9 C20 C20 C 0 1 Y N N 23.273 8.350  60.709 23.273 8.350  60.709 C20 LZ9 20 
LZ9 C21 C21 C 0 1 Y N N 24.167 8.945  59.820 24.167 8.945  59.820 C21 LZ9 21 
LZ9 C22 C22 C 0 1 Y N N 25.439 8.403  59.646 25.439 8.403  59.646 C22 LZ9 22 
LZ9 C23 C23 C 0 1 Y N N 25.814 7.276  60.375 25.814 7.276  60.375 C23 LZ9 23 
LZ9 F24 F24 F 0 1 N N N 27.049 6.775  60.219 27.049 6.775  60.219 F24 LZ9 24 
LZ9 C25 C25 C 0 1 Y N N 31.159 8.016  64.293 31.159 8.016  64.293 C25 LZ9 25 
LZ9 C26 C26 C 0 1 Y N N 31.990 9.116  64.397 31.990 9.116  64.397 C26 LZ9 26 
LZ9 H3  H3  H 0 1 N N N 32.401 9.182  67.767 32.401 9.182  67.767 H3  LZ9 27 
LZ9 H26 H26 H 0 1 N N N 32.295 9.658  63.514 32.295 9.658  63.514 H26 LZ9 28 
LZ9 H4  H4  H 0 1 N N N 30.942 7.206  67.592 30.942 7.206  67.592 H4  LZ9 29 
LZ9 H6  H6  H 0 1 N N N 30.259 5.299  65.659 30.259 5.299  65.659 H6  LZ9 30 
LZ9 H25 H25 H 0 1 N N N 30.801 7.700  63.324 30.801 7.700  63.324 H25 LZ9 31 
LZ9 H12 H12 H 0 1 N N N 25.734 2.871  63.546 25.734 2.871  63.546 H12 LZ9 32 
LZ9 H20 H20 H 0 1 N N N 22.284 8.764  60.842 22.284 8.764  60.842 H20 LZ9 33 
LZ9 H21 H21 H 0 1 N N N 23.874 9.825  59.267 23.874 9.825  59.267 H21 LZ9 34 
LZ9 H22 H22 H 0 1 N N N 26.131 8.854  58.950 26.131 8.854  58.950 H22 LZ9 35 
LZ9 H11 H11 H 0 1 N N N 27.358 1.991  65.259 27.358 1.991  65.259 H11 LZ9 36 
LZ9 H14 H14 H 0 1 N N N 26.684 6.595  63.064 26.684 6.595  63.064 H14 LZ9 37 
# 
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 
LZ9 F1  C2  SING N N 1  
LZ9 C2  C3  SING Y N 2  
LZ9 C2  C26 DOUB Y N 3  
LZ9 C3  C4  DOUB Y N 4  
LZ9 C4  C5  SING N N 5  
LZ9 C5  N6  SING Y N 6  
LZ9 C5  C25 DOUB N N 7  
LZ9 N6  C7  SING N N 8  
LZ9 C7  O8  DOUB Y N 9  
LZ9 C7  C9  SING N N 10 
LZ9 C9  N10 DOUB N N 11 
LZ9 C9  C13 SING N N 12 
LZ9 N10 N11 SING N N 13 
LZ9 N11 C12 SING Y N 14 
LZ9 C12 C13 DOUB Y N 15 
LZ9 C13 N14 SING Y N 16 
LZ9 N14 C15 SING Y N 17 
LZ9 C15 O16 DOUB N N 18 
LZ9 C15 C17 SING Y N 19 
LZ9 C17 C18 SING N N 20 
LZ9 C17 C23 DOUB N N 21 
LZ9 C18 F19 SING N N 22 
LZ9 C18 C20 DOUB N N 23 
LZ9 C20 C21 SING N N 24 
LZ9 C21 C22 DOUB N N 25 
LZ9 C22 C23 SING Y N 26 
LZ9 C23 F24 SING Y N 27 
LZ9 C25 C26 SING N N 28 
LZ9 C3  H3  SING Y N 29 
LZ9 C26 H26 SING Y N 30 
LZ9 C4  H4  SING N N 31 
LZ9 N6  H6  SING Y N 32 
LZ9 C25 H25 SING N N 33 
LZ9 C12 H12 SING Y N 34 
LZ9 C20 H20 SING N N 35 
LZ9 C21 H21 SING N N 36 
LZ9 C22 H22 SING Y N 37 
LZ9 N11 H11 SING N N 38 
LZ9 N14 H14 SING N N 39 
# 
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 
LZ9 SMILES           ACDLabs              10.04 O=C(Nc1c(nnc1)C(=O)Nc2ccc(F)cc2)c3c(F)cccc3F                                                                                                   
LZ9 InChI            InChI                1.02b InChI=1/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)/f/h21-23H 
LZ9 InChIKey         InChI                1.02b BDRDBXXWQDFXEC-CMJFTGLXCW                                                                                                                      
LZ9 SMILES_CANONICAL CACTVS               3.341 Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c3c(F)cccc3F)cc1                                                                                                  
LZ9 SMILES           CACTVS               3.341 Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c3c(F)cccc3F)cc1                                                                                                  
LZ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)Nc3ccc(cc3)F)F                                                                                              
LZ9 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)Nc3ccc(cc3)F)F                                                                                              
# 
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 
LZ9 "SYSTEMATIC NAME" ACDLabs              10.04 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide 
LZ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(2,6-difluorophenyl)carbonylamino]-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide   
# 
