data_CEL
# 
_chem_comp.id                                    CEL 
_chem_comp.name                                  4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 F3 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CELECOXIB 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        381.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CEL 
_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        1OQ5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
CEL S1   S1   S 0 1 N N N 15.289 2.846  16.652 -1.154 0.001  -4.779 S1   CEL 1  
CEL C15  C15  C 0 1 Y N N 15.988 4.196  15.712 -0.977 0.000  -3.026 C15  CEL 2  
CEL C14  C14  C 0 1 Y N N 15.186 5.215  15.256 -1.772 -0.824 -2.252 C14  CEL 3  
CEL C13  C13  C 0 1 Y N N 15.754 6.300  14.604 -1.635 -0.827 -0.878 C13  CEL 4  
CEL C12  C12  C 0 1 Y N N 17.113 6.332  14.441 -0.698 0.000  -0.273 C12  CEL 5  
CEL C17  C17  C 0 1 Y N N 17.926 5.311  14.892 0.093  0.832  -1.052 C17  CEL 6  
CEL C16  C16  C 0 1 Y N N 17.358 4.211  15.545 -0.043 0.825  -2.427 C16  CEL 7  
CEL N2   N2   N 0 1 Y N N 17.697 7.528  13.849 -0.557 0.000  1.120  N2   CEL 8  
CEL C3   C3   C 0 1 Y N N 17.520 8.191  12.667 0.619  -0.031 1.811  C3   CEL 9  
CEL C5   C5   C 0 1 Y N N 16.762 7.819  11.478 1.978  -0.065 1.227  C5   CEL 10 
CEL C10  C10  C 0 1 Y N N 16.818 6.497  11.064 2.181  -0.607 -0.042 C10  CEL 11 
CEL C9   C9   C 0 1 Y N N 16.152 6.097  9.930  3.450  -0.636 -0.582 C9   CEL 12 
CEL C8   C8   C 0 1 Y N N 15.381 6.993  9.225  4.521  -0.130 0.133  C8   CEL 13 
CEL C11  C11  C 0 1 N N N 14.663 6.537  7.981  5.905  -0.165 -0.462 C11  CEL 14 
CEL C7   C7   C 0 1 Y N N 15.256 8.300  9.682  4.327  0.403  1.394  C7   CEL 15 
CEL C6   C6   C 0 1 Y N N 15.971 8.706  10.778 3.062  0.442  1.943  C6   CEL 16 
CEL C2   C2   C 0 1 Y N N 18.357 9.303  12.705 0.310  -0.018 3.142  C2   CEL 17 
CEL C1   C1   C 0 1 Y N N 18.923 9.270  13.975 -1.079 0.015  3.258  C1   CEL 18 
CEL C4   C4   C 0 1 N N N 19.849 10.267 14.582 -1.853 0.039  4.551  C4   CEL 19 
CEL F3   F3   F 0 1 N N N 21.060 10.258 14.089 -3.224 0.071  4.273  F3   CEL 20 
CEL F2   F2   F 0 1 N N N 19.916 10.213 15.908 -1.555 -1.108 5.293  F2   CEL 21 
CEL F1   F1   F 0 1 N N N 19.380 11.489 14.361 -1.499 1.175  5.286  F1   CEL 22 
CEL N1   N1   N 0 1 Y N N 18.531 8.211  14.657 -1.599 0.024  2.056  N1   CEL 23 
CEL N3   N3   N 0 1 N N N 15.813 1.484  16.022 -2.287 1.146  -5.162 N3   CEL 24 
CEL O2   O2   O 0 1 N N N 13.890 2.912  16.527 0.077  0.489  -5.291 O2   CEL 25 
CEL O1   O1   O 0 1 N N N 15.814 3.012  17.985 -1.743 -1.249 -5.107 O1   CEL 26 
CEL H14C CH14 H 0 0 N N N 14.095 5.163  15.412 -2.500 -1.468 -2.723 H14C CEL 27 
CEL H13C CH13 H 0 0 N N N 15.133 7.127  14.220 -2.256 -1.472 -0.274 H13C CEL 28 
CEL H17C CH17 H 0 0 N N N 19.016 5.373  14.733 0.823  1.477  -0.585 H17C CEL 29 
CEL H16C CH16 H 0 0 N N N 17.975 3.377  15.919 0.576  1.469  -3.034 H16C CEL 30 
CEL H10C CH10 H 0 0 N N N 17.397 5.757  11.642 1.346  -1.002 -0.602 H10C CEL 31 
CEL HC9  HC9  H 0 1 N N N 16.237 5.053  9.584  3.609  -1.054 -1.565 HC9  CEL 32 
CEL H111 1H11 H 0 0 N N N 14.035 5.652  8.237  6.082  0.751  -1.025 H111 CEL 33 
CEL H112 2H11 H 0 0 N N N 14.038 7.263  7.410  6.642  -0.249 0.336  H112 CEL 34 
CEL H113 3H11 H 0 0 N N N 15.408 6.085  7.286  5.992  -1.023 -1.128 H113 CEL 35 
CEL HC7  HC7  H 0 1 N N N 14.588 9.016  9.174  5.167  0.796  1.948  HC7  CEL 36 
CEL HC6  HC6  H 0 1 N N N 15.909 9.759  11.101 2.911  0.863  2.926  HC6  CEL 37 
CEL HC2  HC2  H 0 1 N N N 18.533 10.044 11.907 1.016  -0.033 3.959  HC2  CEL 38 
CEL HN31 1HN3 H 0 0 N N N 16.831 1.441  15.967 -2.527 1.300  -6.089 HN31 CEL 39 
CEL HN32 2HN3 H 0 0 N N N 15.414 0.714  16.558 -2.710 1.664  -4.459 HN32 CEL 40 
# 
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 
CEL S1  C15  SING N N 1  
CEL S1  N3   SING N N 2  
CEL S1  O2   DOUB N N 3  
CEL S1  O1   DOUB N N 4  
CEL C15 C14  DOUB Y N 5  
CEL C15 C16  SING Y N 6  
CEL C14 C13  SING Y N 7  
CEL C14 H14C SING N N 8  
CEL C13 C12  DOUB Y N 9  
CEL C13 H13C SING N N 10 
CEL C12 C17  SING Y N 11 
CEL C12 N2   SING N N 12 
CEL C17 C16  DOUB Y N 13 
CEL C17 H17C SING N N 14 
CEL C16 H16C SING N N 15 
CEL N2  C3   SING Y N 16 
CEL N2  N1   SING Y N 17 
CEL C3  C5   SING N N 18 
CEL C3  C2   DOUB Y N 19 
CEL C5  C10  DOUB Y N 20 
CEL C5  C6   SING Y N 21 
CEL C10 C9   SING Y N 22 
CEL C10 H10C SING N N 23 
CEL C9  C8   DOUB Y N 24 
CEL C9  HC9  SING N N 25 
CEL C8  C11  SING N N 26 
CEL C8  C7   SING Y N 27 
CEL C11 H111 SING N N 28 
CEL C11 H112 SING N N 29 
CEL C11 H113 SING N N 30 
CEL C7  C6   DOUB Y N 31 
CEL C7  HC7  SING N N 32 
CEL C6  HC6  SING N N 33 
CEL C2  C1   SING Y N 34 
CEL C2  HC2  SING N N 35 
CEL C1  C4   SING N N 36 
CEL C1  N1   DOUB Y N 37 
CEL C4  F3   SING N N 38 
CEL C4  F2   SING N N 39 
CEL C4  F1   SING N N 40 
CEL N3  HN31 SING N N 41 
CEL N3  HN32 SING N N 42 
# 
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 
CEL SMILES           ACDLabs              10.04 O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N                                                                                      
CEL InChI            InChI                1.02b InChI=1/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)/f/h21H2 
CEL InChIKey         InChI                1.02b RZEKVGVHFLEQIL-QVUQFMIFCW                                                                                                             
CEL SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F                                                                                    
CEL SMILES           CACTVS               3.341 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F                                                                                    
CEL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F                                                                                      
CEL SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)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 
CEL "SYSTEMATIC NAME" ACDLabs              10.04 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide 
CEL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide     
# 
