data_L02
# 
_chem_comp.id                                    L02 
_chem_comp.name                                  "4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 Cl N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-28 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        261.750 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L02 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1WAY 
_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 
L02 N1   N1   N  0 1 Y N N 9.438  19.834 51.944 1.536  -0.117 1.660  N1   L02 1  
L02 N3   N3   N  0 1 Y N N 9.461  21.080 51.335 1.723  -0.064 0.273  N3   L02 2  
L02 C4   C4   C  0 1 Y N N 9.879  20.936 50.098 0.539  -0.090 -0.300 C4   L02 3  
L02 C5   C5   C  0 1 Y N N 10.147 19.561 49.881 -0.432 -0.170 0.716  C5   L02 4  
L02 C6   C6   C  0 1 Y N N 9.862  18.933 51.043 0.210  -0.184 1.903  C6   L02 5  
L02 C7   C7   C  0 1 N N N 9.979  17.484 51.389 -0.438 -0.261 3.261  C7   L02 6  
L02 C8   C8   C  0 1 N N N 10.670 16.640 50.327 0.499  -0.978 4.238  C8   L02 7  
L02 C10  C10  C  0 1 N N N 10.768 15.203 50.861 -0.116 -0.951 5.638  C10  L02 8  
L02 N12  N12  N  0 1 N N N 9.415  14.686 51.117 -0.273 0.436  6.085  N12  L02 9  
L02 C13  C13  C  0 1 N N N 8.810  15.470 52.218 -1.262 1.068  5.205  C13  L02 10 
L02 C15  C15  C  0 1 N N N 8.607  16.922 51.755 -0.710 1.153  3.781  C15  L02 11 
L02 C20  C20  C  0 1 Y N N 10.936 22.064 48.098 1.027  0.783  -2.583 C20  L02 12 
L02 C21  C21  C  0 1 Y N N 9.998  22.059 49.142 0.274  -0.050 -1.760 C21  L02 13 
L02 C22  C22  C  0 1 Y N N 9.107  23.133 49.319 -0.726 -0.846 -2.311 C22  L02 14 
L02 C24  C24  C  0 1 Y N N 9.144  24.211 48.466 -0.972 -0.801 -3.668 C24  L02 15 
L02 C26  C26  C  0 1 Y N N 10.064 24.236 47.419 -0.217 0.024  -4.483 C26  L02 16 
L02 C28  C28  C  0 1 Y N N 10.956 23.163 47.236 0.778  0.817  -3.940 C28  L02 17 
L02 CL1  CL1  CL 0 0 N N N 10.090 25.624 46.362 -0.526 0.072  -6.191 CL1  L02 18 
L02 H1   H1   H  0 1 N N N 9.151  19.638 52.903 2.238  -0.110 2.330  H1   L02 19 
L02 H5   H5   H  0 1 N N N 10.514 19.097 48.950 -1.502 -0.212 0.571  H5   L02 20 
L02 H7   H7   H  0 1 N N N 10.607 17.422 52.308 -1.376 -0.811 3.187  H7   L02 21 
L02 H8C1 1H8C H  0 0 N N N 11.658 17.056 50.019 0.635  -2.012 3.920  H8C1 L02 22 
L02 H8C2 2H8C H  0 0 N N N 10.168 16.699 49.333 1.464  -0.471 4.255  H8C2 L02 23 
L02 H101 1H10 H  0 0 N N N 11.425 15.130 51.759 -1.092 -1.437 5.614  H101 L02 24 
L02 H102 2H10 H  0 0 N N N 11.353 14.539 50.182 0.535  -1.483 6.331  H102 L02 25 
L02 H12  H12  H  0 1 N N N 9.408  13.683 51.302 -0.685 0.400  7.005  H12  L02 26 
L02 H131 1H13 H  0 0 N N N 7.867  15.011 52.595 -2.177 0.476  5.204  H131 L02 27 
L02 H132 2H13 H  0 0 N N N 9.404  15.406 53.159 -1.482 2.072  5.569  H132 L02 28 
L02 H151 1H15 H  0 0 N N N 7.865  17.015 50.928 0.218  1.724  3.784  H151 L02 29 
L02 H152 2H15 H  0 0 N N N 8.068  17.546 52.506 -1.438 1.644  3.136  H152 L02 30 
L02 H20  H20  H  0 1 N N N 11.638 21.224 47.962 1.805  1.402  -2.161 H20  L02 31 
L02 H22  H22  H  0 1 N N N 8.376  23.110 50.145 -1.313 -1.494 -1.676 H22  L02 32 
L02 H24  H24  H  0 1 N N N 8.447  25.054 48.610 -1.748 -1.418 -4.096 H24  L02 33 
L02 H28  H28  H  0 1 N N N 11.679 23.190 46.403 1.362  1.463  -4.580 H28  L02 34 
# 
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 
L02 N1  N3   SING Y N 1  
L02 N1  C6   SING Y N 2  
L02 N1  H1   SING N N 3  
L02 N3  C4   DOUB Y N 4  
L02 C4  C5   SING Y N 5  
L02 C4  C21  SING Y N 6  
L02 C5  C6   DOUB Y N 7  
L02 C5  H5   SING N N 8  
L02 C6  C7   SING N N 9  
L02 C7  C8   SING N N 10 
L02 C7  C15  SING N N 11 
L02 C7  H7   SING N N 12 
L02 C8  C10  SING N N 13 
L02 C8  H8C1 SING N N 14 
L02 C8  H8C2 SING N N 15 
L02 C10 N12  SING N N 16 
L02 C10 H101 SING N N 17 
L02 C10 H102 SING N N 18 
L02 N12 C13  SING N N 19 
L02 N12 H12  SING N N 20 
L02 C13 C15  SING N N 21 
L02 C13 H131 SING N N 22 
L02 C13 H132 SING N N 23 
L02 C15 H151 SING N N 24 
L02 C15 H152 SING N N 25 
L02 C20 C21  DOUB Y N 26 
L02 C20 C28  SING Y N 27 
L02 C20 H20  SING N N 28 
L02 C21 C22  SING Y N 29 
L02 C22 C24  DOUB Y N 30 
L02 C22 H22  SING N N 31 
L02 C24 C26  SING Y N 32 
L02 C24 H24  SING N N 33 
L02 C26 C28  DOUB Y N 34 
L02 C26 CL1  SING N N 35 
L02 C28 H28  SING N N 36 
# 
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 
L02 SMILES           ACDLabs              10.04 "Clc1ccc(cc1)c2nnc(c2)C3CCNCC3"                                                                            
L02 SMILES_CANONICAL CACTVS               3.341 "Clc1ccc(cc1)c2cc([nH]n2)C3CCNCC3"                                                                         
L02 SMILES           CACTVS               3.341 "Clc1ccc(cc1)c2cc([nH]n2)C3CCNCC3"                                                                         
L02 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2cc([nH]n2)C3CCNCC3)Cl"                                                                         
L02 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2cc([nH]n2)C3CCNCC3)Cl"                                                                         
L02 InChI            InChI                1.03  "InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)" 
L02 InChIKey         InChI                1.03  GELALLNTKKLQLM-UHFFFAOYSA-N                                                                                
# 
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 
L02 "SYSTEMATIC NAME" ACDLabs              10.04 "4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine" 
L02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[5-(4-chlorophenyl)-2H-pyrazol-3-yl]piperidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
L02 "Create component"     2004-10-28 EBI  
L02 "Modify aromatic_flag" 2011-06-04 RCSB 
L02 "Modify descriptor"    2011-06-04 RCSB 
# 
