data_LZ7
# 
_chem_comp.id                                    LZ7 
_chem_comp.name                                  4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C12 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                        262.240 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LZ7 
_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        2VTN 
_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 
LZ7 C1   C1   C 0 1 N N N 24.275 6.040  61.051 24.275 6.040  61.051 C1   LZ7 1  
LZ7 C2   C2   C 0 1 N N N 24.856 4.937  61.870 24.856 4.937  61.870 C2   LZ7 2  
LZ7 O3   O3   O 0 1 N N N 24.379 3.816  61.875 24.379 3.816  61.875 O3   LZ7 3  
LZ7 N4   N4   N 0 1 N N N 25.950 5.256  62.589 25.950 5.256  62.589 N4   LZ7 4  
LZ7 C5   C5   C 0 1 Y N N 26.636 4.417  63.452 26.636 4.417  63.452 C5   LZ7 5  
LZ7 C6   C6   C 0 1 Y N N 26.390 3.113  63.767 26.390 3.113  63.767 C6   LZ7 6  
LZ7 N7   N7   N 0 1 Y N N 27.323 2.750  64.635 27.323 2.750  64.635 N7   LZ7 7  
LZ7 N9   N9   N 0 1 Y N N 28.166 3.768  64.908 28.166 3.768  64.908 N9   LZ7 8  
LZ7 C10  C10  C 0 1 Y N N 27.760 4.777  64.183 27.760 4.777  64.183 C10  LZ7 9  
LZ7 C11  C11  C 0 1 N N N 28.483 6.071  64.220 28.483 6.071  64.220 C11  LZ7 10 
LZ7 O12  O12  O 0 1 N N N 28.046 7.058  63.649 28.046 7.058  63.649 O12  LZ7 11 
LZ7 N13  N13  N 0 1 N N N 29.654 6.080  64.881 29.654 6.080  64.881 N13  LZ7 12 
LZ7 C14  C14  C 0 1 Y N N 30.523 7.152  65.013 30.523 7.152  65.013 C14  LZ7 13 
LZ7 C15  C15  C 0 1 Y N N 31.145 7.405  66.234 31.145 7.405  66.234 C15  LZ7 14 
LZ7 C16  C16  C 0 1 Y N N 32.003 8.479  66.369 32.003 8.479  66.369 C16  LZ7 15 
LZ7 C17  C17  C 0 1 Y N N 32.242 9.291  65.283 32.242 9.291  65.283 C17  LZ7 16 
LZ7 F18  F18  F 0 1 N N N 33.079 10.334 65.419 33.079 10.334 65.419 F18  LZ7 17 
LZ7 C19  C19  C 0 1 Y N N 31.643 9.059  64.058 31.643 9.059  64.058 C19  LZ7 18 
LZ7 C20  C20  C 0 1 Y N N 30.781 7.988  63.923 30.781 7.988  63.923 C20  LZ7 19 
LZ7 H1C1 1H1C H 0 0 N N N 24.132 6.930  61.682 24.132 6.930  61.682 H1C1 LZ7 20 
LZ7 H1C2 2H1C H 0 0 N N N 24.960 6.283  60.225 24.959 6.283  60.225 H1C2 LZ7 21 
LZ7 H1C3 3H1C H 0 0 N N N 23.305 5.721  60.642 23.305 5.721  60.642 H1C3 LZ7 22 
LZ7 H4   H4   H 0 1 N N N 26.300 6.187  62.490 26.300 6.187  62.490 H4   LZ7 23 
LZ7 H6   H6   H 0 1 N N N 25.590 2.496  63.384 25.590 2.496  63.384 H6   LZ7 24 
LZ7 H7   H7   H 0 1 N N N 27.394 1.837  65.037 27.394 1.837  65.037 H7   LZ7 25 
LZ7 H13  H13  H 0 1 N N N 29.926 5.225  65.323 29.926 5.225  65.323 H13  LZ7 26 
LZ7 H15  H15  H 0 1 N N N 30.955 6.759  67.078 30.955 6.759  67.078 H15  LZ7 27 
LZ7 H20  H20  H 0 1 N N N 30.305 7.796  62.973 30.305 7.796  62.973 H20  LZ7 28 
LZ7 H16  H16  H 0 1 N N N 32.481 8.680  67.316 32.481 8.680  67.316 H16  LZ7 29 
LZ7 H19  H19  H 0 1 N N N 31.847 9.707  63.218 31.847 9.707  63.218 H19  LZ7 30 
# 
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 
LZ7 C1  C2   SING N N 1  
LZ7 C2  O3   DOUB N N 2  
LZ7 C2  N4   SING N N 3  
LZ7 N4  C5   SING N N 4  
LZ7 C5  C6   DOUB N N 5  
LZ7 C5  C10  SING N N 6  
LZ7 C6  N7   SING N N 7  
LZ7 N7  N9   SING N N 8  
LZ7 N9  C10  DOUB Y N 9  
LZ7 C10 C11  SING Y N 10 
LZ7 C11 O12  DOUB Y N 11 
LZ7 C11 N13  SING N N 12 
LZ7 N13 C14  SING Y N 13 
LZ7 C14 C15  SING N N 14 
LZ7 C14 C20  DOUB Y N 15 
LZ7 C15 C16  DOUB N N 16 
LZ7 C16 C17  SING N N 17 
LZ7 C17 F18  SING N N 18 
LZ7 C17 C19  DOUB N N 19 
LZ7 C19 C20  SING N N 20 
LZ7 C1  H1C1 SING Y N 21 
LZ7 C1  H1C2 SING Y N 22 
LZ7 C1  H1C3 SING Y N 23 
LZ7 C6  H6   SING N N 24 
LZ7 N13 H13  SING Y N 25 
LZ7 N4  H4   SING N N 26 
LZ7 N7  H7   SING N N 27 
LZ7 C15 H15  SING Y N 28 
LZ7 C20 H20  SING Y N 29 
LZ7 C16 H16  SING N N 30 
LZ7 C19 H19  SING N N 31 
# 
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 
LZ7 SMILES           ACDLabs              10.04 O=C(Nc1c(nnc1)C(=O)Nc2ccc(F)cc2)C                                                                                         
LZ7 InChI            InChI                1.02b InChI=1/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)/f/h14-16H 
LZ7 InChIKey         InChI                1.02b CWQKPKYIMQTGJK-RVQYIEHVCW                                                                                                 
LZ7 SMILES_CANONICAL CACTVS               3.341 CC(=O)Nc1c[nH]nc1C(=O)Nc2ccc(F)cc2                                                                                        
LZ7 SMILES           CACTVS               3.341 CC(=O)Nc1c[nH]nc1C(=O)Nc2ccc(F)cc2                                                                                        
LZ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1c[nH]nc1C(=O)Nc2ccc(cc2)F                                                                                        
LZ7 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1c[nH]nc1C(=O)Nc2ccc(cc2)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 
LZ7 "SYSTEMATIC NAME" ACDLabs              10.04 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide 
LZ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-acetamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide     
# 
