data_LZE
# 
_chem_comp.id                                    LZE 
_chem_comp.name                                  4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C16 H17 Cl2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-20 
_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                        382.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LZE 
_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        2VU3 
_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 
LZE C26  C26  C  0 1 N N N 32.219 9.390  64.490 32.219 9.390  64.490 C26  LZE 1  
LZE C25  C25  C  0 1 N N N 31.444 8.072  64.403 31.444 8.072  64.403 C25  LZE 2  
LZE C5   C5   C  0 1 N N N 30.404 7.998  65.523 30.404 7.998  65.523 C5   LZE 3  
LZE N6   N6   N  0 1 N N N 29.637 6.757  65.453 29.637 6.757  65.453 N6   LZE 4  
LZE C7   C7   C  0 1 N N N 28.462 6.660  64.777 28.462 6.660  64.777 C7   LZE 5  
LZE O8   O8   O  0 1 N N N 27.891 7.633  64.255 27.891 7.633  64.255 O8   LZE 6  
LZE C9   C9   C  0 1 Y N N 27.875 5.318  64.682 27.875 5.318  64.682 C9   LZE 7  
LZE N10  N10  N  0 1 Y N N 28.305 4.237  65.403 28.305 4.237  65.403 N10  LZE 8  
LZE N11  N11  N  0 1 Y N N 27.514 3.211  64.997 27.514 3.211  64.997 N11  LZE 9  
LZE C12  C12  C  0 1 Y N N 26.602 3.628  64.073 26.602 3.628  64.073 C12  LZE 10 
LZE C13  C13  C  0 1 Y N N 26.823 4.971  63.855 26.823 4.971  63.855 C13  LZE 11 
LZE N14  N14  N  0 1 N N N 26.196 5.871  62.995 26.196 5.871  62.995 N14  LZE 12 
LZE C15  C15  C  0 1 N N N 25.344 5.534  62.007 25.344 5.534  62.007 C15  LZE 13 
LZE O16  O16  O  0 1 N N N 24.948 4.381  61.836 24.948 4.381  61.836 O16  LZE 14 
LZE C17  C17  C  0 1 Y N N 24.848 6.666  61.166 24.848 6.666  61.166 C17  LZE 15 
LZE C18  C18  C  0 1 Y N N 23.539 7.076  61.250 23.539 7.076  61.250 C18  LZE 16 
LZE C20  C20  C  0 1 Y N N 23.068 8.154  60.498 23.068 8.154  60.498 C20  LZE 17 
LZE C21  C21  C  0 1 Y N N 23.930 8.827  59.651 23.930 8.827  59.651 C21  LZE 18 
LZE C22  C22  C  0 1 Y N N 25.256 8.441  59.575 25.256 8.441  59.575 C22  LZE 19 
LZE C23  C23  C  0 1 Y N N 25.703 7.365  60.331 25.703 7.365  60.331 C23  LZE 20 
LZE C4   C4   C  0 1 N N N 31.086 8.157  66.888 31.086 8.157  66.888 C4   LZE 21 
LZE N24  N24  N  0 1 N N N 32.852 9.543  65.830 32.852 9.543  65.830 N24  LZE 22 
LZE C3   C3   C  0 1 N N N 31.859 9.473  66.942 31.859 9.473  66.942 C3   LZE 23 
LZE CL1  CL1  CL 0 0 N N N 27.347 6.866  60.191 27.347 6.866  60.191 CL1  LZE 24 
LZE CL7  CL7  CL 0 0 N N N 22.461 6.237  62.299 22.461 6.237  62.299 CL7  LZE 25 
LZE H261 1H26 H  0 0 N N N 33.004 9.396  63.719 33.004 9.396  63.719 H261 LZE 26 
LZE H262 2H26 H  0 0 N N N 31.518 10.223 64.333 31.518 10.223 64.333 H262 LZE 27 
LZE H251 1H25 H  0 0 N N N 30.934 8.015  63.430 30.934 8.015  63.430 H251 LZE 28 
LZE H252 2H25 H  0 0 N N N 32.147 7.233  64.509 32.147 7.233  64.509 H252 LZE 29 
LZE H24  H24  H  0 1 N N N 33.517 8.806  65.952 33.517 8.806  65.952 H24  LZE 30 
LZE H5   H5   H  0 1 N N N 29.692 8.827  65.392 29.692 8.827  65.393 H5   LZE 31 
LZE H6   H6   H  0 1 N N N 29.990 5.947  65.921 29.990 5.947  65.921 H6   LZE 32 
LZE H4C1 1H4C H  0 0 N N N 30.320 8.154  67.678 30.320 8.154  67.678 H4C1 LZE 33 
LZE H4C2 2H4C H  0 0 N N N 31.787 7.323  67.039 31.787 7.323  67.039 H4C2 LZE 34 
LZE H11  H11  H  0 1 N N N 27.590 2.272  65.332 27.590 2.272  65.332 H11  LZE 35 
LZE H12  H12  H  0 1 N N N 25.846 3.019  63.600 25.846 3.019  63.600 H12  LZE 36 
LZE H14  H14  H  0 1 N N N 26.394 6.843  63.121 26.394 6.843  63.121 H14  LZE 37 
LZE H20  H20  H  0 1 N N N 22.036 8.461  60.577 22.036 8.461  60.577 H20  LZE 38 
LZE H21  H21  H  0 1 N N N 23.569 9.650  59.052 23.569 9.650  59.052 H21  LZE 39 
LZE H22  H22  H  0 1 N N N 25.940 8.974  58.931 25.940 8.974  58.931 H22  LZE 40 
LZE H3C1 1H3C H  0 0 N N N 31.152 10.310 66.847 31.152 10.310 66.847 H3C1 LZE 41 
LZE H3C2 2H3C H  0 0 N N N 32.394 9.532  67.901 32.394 9.532  67.901 H3C2 LZE 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 
LZE C26 C25  SING N N 1  
LZE C26 N24  SING N N 2  
LZE C25 C5   SING N N 3  
LZE C5  N6   SING N N 4  
LZE C5  C4   SING N N 5  
LZE N6  C7   SING N N 6  
LZE C7  O8   DOUB N N 7  
LZE C7  C9   SING N N 8  
LZE C9  N10  DOUB N N 9  
LZE C9  C13  SING N N 10 
LZE N10 N11  SING N N 11 
LZE N11 C12  SING N N 12 
LZE C12 C13  DOUB N N 13 
LZE C13 N14  SING N N 14 
LZE N14 C15  SING Y N 15 
LZE C15 O16  DOUB Y N 16 
LZE C15 C17  SING Y N 17 
LZE C17 C18  SING Y N 18 
LZE C17 C23  DOUB N N 19 
LZE C18 C20  DOUB Y N 20 
LZE C18 CL7  SING N N 21 
LZE C20 C21  SING N N 22 
LZE C21 C22  DOUB N N 23 
LZE C22 C23  SING N N 24 
LZE C23 CL1  SING N N 25 
LZE C4  C3   SING N N 26 
LZE N24 C3   SING Y N 27 
LZE C26 H261 SING Y N 28 
LZE C26 H262 SING Y N 29 
LZE C25 H251 SING N N 30 
LZE C25 H252 SING Y N 31 
LZE N24 H24  SING N N 32 
LZE C5  H5   SING Y N 33 
LZE N6  H6   SING N N 34 
LZE C4  H4C1 SING Y N 35 
LZE C4  H4C2 SING N N 36 
LZE N11 H11  SING N N 37 
LZE C12 H12  SING N N 38 
LZE N14 H14  SING N N 39 
LZE C20 H20  SING N N 40 
LZE C21 H21  SING N N 41 
LZE C22 H22  SING N N 42 
LZE C3  H3C1 SING N N 43 
LZE C3  H3C2 SING N N 44 
# 
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 
LZE SMILES           ACDLabs              10.04 O=C(NC1CCNCC1)c3nncc3NC(=O)c2c(Cl)cccc2Cl                                                                                                                 
LZE InChI            InChI                1.02b InChI=1/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)/f/h20-22H 
LZE InChIKey         InChI                1.02b OVPNQJVDAFNBDN-BSJJUNIUCE                                                                                                                                 
LZE SMILES_CANONICAL CACTVS               3.341 Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3                                                                                                              
LZE SMILES           CACTVS               3.341 Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3                                                                                                              
LZE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3)Cl                                                                                                          
LZE SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3)Cl                                                                                                          
# 
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 
LZE "SYSTEMATIC NAME" ACDLabs              10.04 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide 
LZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(2,6-dichlorophenyl)carbonylamino]-N-piperidin-4-yl-1H-pyrazole-3-carboxamide   
# 
