data_LZ8
# 
_chem_comp.id                                    LZ8 
_chem_comp.name                                  (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C17 H11 F 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                        322.293 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LZ8 
_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        2VTO 
_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 
LZ8 F1  F1  F 0 1 N N N 33.577 10.578 66.507 33.577 10.578 66.507 F1  LZ8 1  
LZ8 C2  C2  C 0 1 Y N N 32.722 9.552  66.334 32.722 9.552  66.334 C2  LZ8 2  
LZ8 C3  C3  C 0 1 Y N N 32.258 9.266  65.064 32.258 9.266  65.064 C3  LZ8 3  
LZ8 C4  C4  C 0 1 Y N N 31.390 8.202  64.889 31.390 8.202  64.889 C4  LZ8 4  
LZ8 C5  C5  C 0 1 Y N N 31.003 7.423  65.986 31.003 7.423  65.986 C5  LZ8 5  
LZ8 N6  N6  N 0 1 N N N 30.113 6.345  65.815 30.113 6.345  65.815 N6  LZ8 6  
LZ8 C7  C7  C 0 1 N N N 28.989 6.412  65.092 28.989 6.412  65.092 C7  LZ8 7  
LZ8 O8  O8  O 0 1 N N N 28.632 7.448  64.532 28.632 7.448  64.532 O8  LZ8 8  
LZ8 C9  C9  C 0 1 N N N 28.192 5.168  64.994 28.192 5.168  64.994 C9  LZ8 9  
LZ8 N10 N10 N 0 1 N N N 28.515 4.106  65.723 28.515 4.106  65.723 N10 LZ8 10 
LZ8 N11 N11 N 0 1 N N N 27.606 3.149  65.401 27.606 3.149  65.401 N11 LZ8 11 
LZ8 C12 C12 C 0 1 N N N 26.724 3.579  64.504 26.724 3.579  64.504 C12 LZ8 12 
LZ8 C13 C13 C 0 1 N N N 27.063 4.888  64.207 27.063 4.888  64.207 C13 LZ8 13 
LZ8 N14 N14 N 0 1 N N N 26.468 5.783  63.336 26.468 5.783  63.336 N14 LZ8 14 
LZ8 C15 C15 C 0 1 N N N 25.343 5.583  62.612 25.343 5.583  62.612 C15 LZ8 15 
LZ8 O16 O16 O 0 1 N N N 24.690 4.540  62.663 24.690 4.540  62.663 O16 LZ8 16 
LZ8 C17 C17 C 0 1 Y N N 24.921 6.724  61.742 24.921 6.724  61.742 C17 LZ8 17 
LZ8 C18 C18 C 0 1 Y N N 23.584 7.094  61.665 23.584 7.094  61.665 C18 LZ8 18 
LZ8 C20 C20 C 0 1 Y N N 23.199 8.159  60.871 23.199 8.159  60.871 C20 LZ8 19 
LZ8 C21 C21 C 0 1 Y N N 24.143 8.861  60.147 24.143 8.861  60.147 C21 LZ8 20 
LZ8 C22 C22 C 0 1 Y N N 25.475 8.504  60.219 25.475 8.504  60.219 C22 LZ8 21 
LZ8 C23 C23 C 0 1 Y N N 25.865 7.441  61.013 25.865 7.441  61.013 C23 LZ8 22 
LZ8 C25 C25 C 0 1 Y N N 31.486 7.739  67.258 31.486 7.739  67.258 C25 LZ8 23 
LZ8 C26 C26 C 0 1 Y N N 32.344 8.807  67.432 32.344 8.807  67.432 C26 LZ8 24 
LZ8 H3  H3  H 0 1 N N N 32.568 9.864  64.220 32.568 9.864  64.220 H3  LZ8 25 
LZ8 H26 H26 H 0 1 N N N 32.715 9.056  68.415 32.715 9.056  68.415 H26 LZ8 26 
LZ8 H4  H4  H 0 1 N N N 31.011 7.972  63.904 31.011 7.972  63.904 H4  LZ8 27 
LZ8 H6  H6  H 0 1 N N N 30.334 5.478  66.261 30.334 5.477  66.261 H6  LZ8 28 
LZ8 H25 H25 H 0 1 N N N 31.187 7.145  68.109 31.187 7.145  68.109 H25 LZ8 29 
LZ8 H12 H12 H 0 1 N N N 25.902 3.016  64.087 25.902 3.016  64.088 H12 LZ8 30 
LZ8 H18 H18 H 0 1 N N N 22.842 6.547  62.228 22.842 6.547  62.228 H18 LZ8 31 
LZ8 H23 H23 H 0 1 N N N 26.908 7.166  61.068 26.908 7.166  61.068 H23 LZ8 32 
LZ8 H20 H20 H 0 1 N N N 22.158 8.442  60.817 22.158 8.442  60.817 H20 LZ8 33 
LZ8 H21 H21 H 0 1 N N N 23.839 9.689  59.524 23.839 9.689  59.524 H21 LZ8 34 
LZ8 H22 H22 H 0 1 N N N 26.213 9.055  59.655 26.213 9.055  59.655 H22 LZ8 35 
# 
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 
LZ8 F1  C2  SING N N 1  
LZ8 C2  C3  SING Y N 2  
LZ8 C2  C26 DOUB Y N 3  
LZ8 C3  C4  DOUB Y N 4  
LZ8 C4  C5  SING N N 5  
LZ8 C5  N6  SING Y N 6  
LZ8 C5  C25 DOUB N N 7  
LZ8 N6  C7  SING N N 8  
LZ8 C7  O8  DOUB Y N 9  
LZ8 C7  C9  SING N N 10 
LZ8 C9  N10 DOUB N N 11 
LZ8 C9  C13 SING N N 12 
LZ8 N10 N11 SING N N 13 
LZ8 N11 C12 SING N N 14 
LZ8 C12 C13 DOUB N N 15 
LZ8 C13 N14 SING N N 16 
LZ8 N14 C15 SING N N 17 
LZ8 C15 O16 DOUB N N 18 
LZ8 C15 C17 SING N N 19 
LZ8 C17 C18 SING N N 20 
LZ8 C17 C23 DOUB N N 21 
LZ8 C18 C20 DOUB N N 22 
LZ8 C20 C21 SING N N 23 
LZ8 C21 C22 DOUB Y N 24 
LZ8 C22 C23 SING Y N 25 
LZ8 C25 C26 SING Y N 26 
LZ8 C3  H3  SING N N 27 
LZ8 C26 H26 SING Y N 28 
LZ8 C4  H4  SING N N 29 
LZ8 N6  H6  SING Y N 30 
LZ8 C25 H25 SING N N 31 
LZ8 C12 H12 SING Y N 32 
LZ8 C18 H18 SING N N 33 
LZ8 C23 H23 SING N N 34 
LZ8 C20 H20 SING Y N 35 
LZ8 C21 H21 SING N N 36 
LZ8 C22 H22 SING N N 37 
# 
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 
LZ8 SMILES           ACDLabs              10.04 O=C(Nc1c(nnc1)C(=O)Nc2ccc(F)cc2)c3ccccc3                                                                                                  
LZ8 InChI            InChI                1.02b InChI=1/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)/f/h19-21H 
LZ8 InChIKey         InChI                1.02b ZMWYSLJBNJUCRK-IEJAXPBYCE                                                                                                                 
LZ8 SMILES_CANONICAL CACTVS               3.341 Fc1ccc(NC(=O)c2nncc2[N]C(=O)c3ccccc3)cc1                                                                                                  
LZ8 SMILES           CACTVS               3.341 Fc1ccc(NC(=O)c2nncc2[N]C(=O)c3ccccc3)cc1                                                                                                  
LZ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)[N]C2=C[N]N=C2C(=O)Nc3ccc(cc3)F                                                                                            
LZ8 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)[N]C2=C[N]N=C2C(=O)Nc3ccc(cc3)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 
LZ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4E)-N-(4-fluorophenyl)-4-(phenylcarbonylimino)pyrazole-3-carboxamide  
LZ8 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-fluorophenyl)-4-[(phenylcarbonyl)amino]-1H-pyrazole-3-carboxamide 
# 
