data_LZA
# 
_chem_comp.id                                    LZA 
_chem_comp.name                                  {[(2,6-difluorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C16 H17 F2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-15 
_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                        349.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LZA 
_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        2VTQ 
_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 
LZA C26  C26  C 0 1 N N N 31.856 9.409  67.127 31.856 9.409  67.127 C26  LZA 1  
LZA C25  C25  C 0 1 N N N 31.101 8.086  67.023 31.101 8.086  67.023 C25  LZA 2  
LZA C5   C5   C 0 1 N N N 30.515 7.924  65.619 30.515 7.924  65.619 C5   LZA 3  
LZA N6   N6   N 0 1 N N N 29.766 6.674  65.497 29.766 6.674  65.497 N6   LZA 4  
LZA C7   C7   C 0 1 N N N 28.588 6.634  64.853 28.588 6.634  64.853 C7   LZA 5  
LZA O8   O8   O 0 1 N N N 28.086 7.638  64.364 28.086 7.638  64.364 O8   LZA 6  
LZA C9   C9   C 0 1 Y N N 27.903 5.315  64.752 27.903 5.315  64.752 C9   LZA 7  
LZA N10  N10  N 0 1 Y N N 28.271 4.227  65.454 28.271 4.227  65.454 N10  LZA 8  
LZA N11  N11  N 0 1 Y N N 27.423 3.245  65.073 27.423 3.245  65.073 N11  LZA 9  
LZA C12  C12  C 0 1 Y N N 26.532 3.694  64.161 26.532 3.694  64.161 C12  LZA 10 
LZA C13  C13  C 0 1 Y N N 26.813 5.011  63.935 26.813 5.011  63.935 C13  LZA 11 
LZA N14  N14  N 0 1 N N N 26.212 5.915  63.075 26.212 5.915  63.075 N14  LZA 12 
LZA C15  C15  C 0 1 N N N 25.266 5.624  62.168 25.266 5.624  62.168 C15  LZA 13 
LZA O16  O16  O 0 1 N N N 24.764 4.481  62.041 24.764 4.481  62.041 O16  LZA 14 
LZA C17  C17  C 0 1 Y N N 24.860 6.766  61.285 24.860 6.766  61.285 C17  LZA 15 
LZA C18  C18  C 0 1 Y N N 25.784 7.377  60.432 25.784 7.377  60.432 C18  LZA 16 
LZA F19  F19  F 0 1 N N N 27.047 6.911  60.425 27.047 6.911  60.425 F19  LZA 17 
LZA C20  C20  C 0 1 Y N N 25.433 8.448  59.618 25.433 8.448  59.618 C20  LZA 18 
LZA C21  C21  C 0 1 Y N N 24.132 8.919  59.635 24.132 8.919  59.635 C21  LZA 19 
LZA C22  C22  C 0 1 Y N N 23.191 8.325  60.471 23.191 8.325  60.471 C22  LZA 20 
LZA C23  C23  C 0 1 Y N N 23.569 7.263  61.293 23.569 7.263  61.293 C23  LZA 21 
LZA F24  F24  F 0 1 N N N 22.658 6.678  62.095 22.658 6.678  62.095 F24  LZA 22 
LZA C4   C4   C 0 1 N N N 31.626 8.024  64.565 31.626 8.024  64.565 C4   LZA 23 
LZA N24  N24  N 0 1 N N N 32.958 9.451  66.122 32.958 9.451  66.122 N24  LZA 24 
LZA C3   C3   C 0 1 N N N 32.438 9.322  64.731 32.438 9.322  64.731 C3   LZA 25 
LZA H261 1H26 H 0 0 N N N 31.160 10.240 66.938 31.160 10.240 66.938 H261 LZA 26 
LZA H262 2H26 H 0 0 N N N 32.285 9.501  68.136 32.285 9.501  68.136 H262 LZA 27 
LZA H251 1H25 H 0 0 N N N 31.794 7.256  67.225 31.794 7.256  67.225 H251 LZA 28 
LZA H252 2H25 H 0 0 N N N 30.283 8.079  67.758 30.283 8.079  67.758 H252 LZA 29 
LZA H24  H24  H 0 1 N N N 33.437 10.325 66.206 33.437 10.325 66.206 H24  LZA 30 
LZA H5   H5   H 0 1 N N N 29.802 8.743  65.442 29.802 8.743  65.442 H5   LZA 31 
LZA H6   H6   H 0 1 N N N 30.136 5.837  65.899 30.136 5.837  65.899 H6   LZA 32 
LZA H4C1 1H4C H 0 0 N N N 32.302 7.164  64.678 32.303 7.164  64.678 H4C1 LZA 33 
LZA H4C2 2H4C H 0 0 N N N 31.161 8.029  63.568 31.161 8.029  63.568 H4C2 LZA 34 
LZA H11  H11  H 0 1 N N N 27.451 2.308  65.421 27.451 2.308  65.421 H11  LZA 35 
LZA H12  H12  H 0 1 N N N 25.745 3.118  63.697 25.744 3.118  63.697 H12  LZA 36 
LZA H14  H14  H 0 1 N N N 26.509 6.868  63.135 26.509 6.868  63.135 H14  LZA 37 
LZA H20  H20  H 0 1 N N N 26.170 8.909  58.977 26.170 8.909  58.977 H20  LZA 38 
LZA H21  H21  H 0 1 N N N 23.847 9.746  59.001 23.847 9.746  59.001 H21  LZA 39 
LZA H22  H22  H 0 1 N N N 22.173 8.685  60.483 22.173 8.685  60.483 H22  LZA 40 
LZA H3C1 1H3C H 0 0 N N N 33.287 9.305  64.032 33.287 9.305  64.032 H3C1 LZA 41 
LZA H3C2 2H3C H 0 0 N N N 31.780 10.178 64.521 31.780 10.178 64.521 H3C2 LZA 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 
LZA C26 C25  SING N N 1  
LZA C26 N24  SING N N 2  
LZA C25 C5   SING N N 3  
LZA C5  N6   SING N N 4  
LZA C5  C4   SING N N 5  
LZA N6  C7   SING N N 6  
LZA C7  O8   DOUB N N 7  
LZA C7  C9   SING N N 8  
LZA C9  N10  DOUB N N 9  
LZA C9  C13  SING N N 10 
LZA N10 N11  SING N N 11 
LZA N11 C12  SING N N 12 
LZA C12 C13  DOUB N N 13 
LZA C13 N14  SING N N 14 
LZA N14 C15  SING Y N 15 
LZA C15 O16  DOUB Y N 16 
LZA C15 C17  SING Y N 17 
LZA C17 C18  SING Y N 18 
LZA C17 C23  DOUB N N 19 
LZA C18 F19  SING Y N 20 
LZA C18 C20  DOUB N N 21 
LZA C20 C21  SING N N 22 
LZA C21 C22  DOUB N N 23 
LZA C22 C23  SING N N 24 
LZA C23 F24  SING N N 25 
LZA C4  C3   SING N N 26 
LZA N24 C3   SING Y N 27 
LZA C26 H261 SING Y N 28 
LZA C26 H262 SING N N 29 
LZA C25 H251 SING Y N 30 
LZA C25 H252 SING Y N 31 
LZA N24 H24  SING N N 32 
LZA C5  H5   SING Y N 33 
LZA N6  H6   SING N N 34 
LZA C4  H4C1 SING Y N 35 
LZA C4  H4C2 SING N N 36 
LZA N11 H11  SING N N 37 
LZA C12 H12  SING N N 38 
LZA N14 H14  SING N N 39 
LZA C20 H20  SING N N 40 
LZA C21 H21  SING N N 41 
LZA C22 H22  SING N N 42 
LZA C3  H3C1 SING N N 43 
LZA 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 
LZA SMILES           ACDLabs              10.04 O=C(NC1CCNCC1)c3nncc3NC(=O)c2c(F)cccc2F                                                                                                                  
LZA InChI            InChI                1.02b InChI=1/C16H17F2N5O2/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 
LZA InChIKey         InChI                1.02b CXBHMSHVCKEEGW-BSJJUNIUCI                                                                                                                                
LZA SMILES_CANONICAL CACTVS               3.341 Fc1cccc(F)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3                                                                                                               
LZA SMILES           CACTVS               3.341 Fc1cccc(F)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3                                                                                                               
LZA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3)F                                                                                                           
LZA SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3)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 
LZA "SYSTEMATIC NAME" ACDLabs              10.04 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide 
LZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(2,6-difluorophenyl)carbonylamino]-N-piperidin-4-yl-1H-pyrazole-3-carboxamide   
# 
