data_645
# 
_chem_comp.id                                    645 
_chem_comp.name                                  [1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]METHANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 Cl3 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-22 
_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                        501.811 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     645 
_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        1TG5 
_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 
645 O1   O1   O  0 1 N N N 48.366 37.716 51.385 3.436  0.777  1.659  O1   645 1  
645 C1   C1   C  0 1 Y N N 47.776 37.420 52.432 2.263  0.210  2.026  C1   645 2  
645 C2   C2   C  0 1 Y N N 46.715 37.827 52.885 1.029  0.407  1.415  C2   645 3  
645 C3   C3   C  0 1 N N N 45.722 38.761 52.526 0.744  1.265  0.261  C3   645 4  
645 O2   O2   O  0 1 N N N 46.137 39.365 51.119 0.512  2.448  0.424  O2   645 5  
645 C4   C4   C  0 1 Y N N 44.917 39.202 53.327 0.739  0.692  -1.101 C4   645 6  
645 C5   C5   C  0 1 Y N N 43.506 38.725 53.160 0.544  1.520  -2.210 C5   645 7  
645 CL1  CL1  CL 0 0 N N N 43.107 37.785 52.079 0.314  3.227  -1.992 CL1  645 8  
645 C6   C6   C  0 1 Y N N 42.523 39.219 54.029 0.547  0.979  -3.481 C6   645 9  
645 C7   C7   C  0 1 Y N N 42.781 40.201 55.078 0.730  -0.380 -3.655 C7   645 10 
645 C8   C8   C  0 1 Y N N 44.108 40.628 55.229 0.918  -1.206 -2.561 C8   645 11 
645 C9   C9   C  0 1 Y N N 45.124 40.154 54.398 0.924  -0.678 -1.287 C9   645 12 
645 S1   S1   S  0 1 N N N 41.643 40.974 55.950 0.725  -1.064 -5.279 S1   645 13 
645 O3   O3   O  0 1 N N N 41.118 40.223 56.926 1.520  -2.232 -5.132 O3   645 14 
645 O4   O4   O  0 1 N N N 42.207 41.759 56.965 1.135  0.032  -6.084 O4   645 15 
645 C10  C10  C  0 1 N N N 40.955 41.881 54.954 -1.021 -1.474 -5.549 C10  645 16 
645 C11  C11  C  0 1 Y N N 46.516 37.110 54.187 0.067  -0.411 2.163  C11  645 17 
645 N1   N1   N  0 1 Y N N 47.628 36.288 54.414 0.736  -1.019 3.115  N1   645 18 
645 N2   N2   N  0 1 Y N N 48.412 36.488 53.296 2.082  -0.651 3.043  N2   645 19 
645 C12  C12  C  0 1 N N N 49.664 35.808 53.126 3.135  -1.128 3.942  C12  645 20 
645 C13  C13  C  0 1 N N N 49.090 34.364 52.730 2.533  -2.089 4.969  C13  645 21 
645 C14  C14  C  0 1 N N N 50.612 36.113 51.952 3.765  0.062  4.667  C14  645 22 
645 C15  C15  C  0 1 N N N 50.384 35.634 54.413 4.208  -1.857 3.130  C15  645 23 
645 C16  C16  C  0 1 Y N N 45.615 36.934 55.206 -1.385 -0.530 1.894  C16  645 24 
645 C17  C17  C  0 1 Y N N 46.141 37.523 56.511 -2.216 0.582  2.033  C17  645 25 
645 CL2  CL2  CL 0 0 N N N 47.469 38.188 56.567 -1.549 2.110  2.515  CL2  645 26 
645 C18  C18  C  0 1 Y N N 45.134 37.310 57.632 -3.568 0.466  1.776  C18  645 27 
645 C19  C19  C  0 1 Y N N 43.903 36.669 57.479 -4.100 -0.751 1.391  C19  645 28 
645 CL3  CL3  CL 0 0 N N N 43.171 36.573 58.494 -5.801 -0.891 1.076  CL3  645 29 
645 C20  C20  C  0 1 Y N N 43.587 36.159 56.118 -3.281 -1.859 1.258  C20  645 30 
645 C21  C21  C  0 1 Y N N 44.505 36.378 55.180 -1.928 -1.754 1.507  C21  645 31 
645 HO1  HO1  H  0 1 N N N 47.737 37.792 50.677 3.472  1.645  2.085  HO1  645 32 
645 H6   H6   H  0 1 N N N 41.514 38.851 53.916 0.401  1.618  -4.339 H6   645 33 
645 H8   H8   H  0 1 N N N 44.349 41.339 56.005 1.062  -2.267 -2.705 H8   645 34 
645 H9   H9   H  0 1 N N N 46.126 40.520 54.564 1.071  -1.324 -0.434 H9   645 35 
645 H101 1H10 H  0 0 N N N 39.988 41.442 54.666 -1.142 -1.912 -6.540 H101 645 36 
645 H102 2H10 H  0 0 N N N 41.588 41.992 54.061 -1.347 -2.189 -4.794 H102 645 37 
645 H103 3H10 H  0 0 N N N 40.788 42.868 55.410 -1.623 -0.568 -5.475 H103 645 38 
645 H131 1H13 H  0 0 N N N 48.120 34.207 53.225 3.317  -2.444 5.638  H131 645 39 
645 H132 2H13 H  0 0 N N N 49.797 33.587 53.055 1.769  -1.570 5.548  H132 645 40 
645 H133 3H13 H  0 0 N N N 48.959 34.308 51.639 2.084  -2.937 4.453  H133 645 41 
645 H141 1H14 H  0 0 N N N 51.353 35.305 51.860 3.001  0.581  5.245  H141 645 42 
645 H142 2H14 H  0 0 N N N 51.129 37.066 52.137 4.549  -0.291 5.336  H142 645 43 
645 H143 3H14 H  0 0 N N N 50.031 36.186 51.021 4.195  0.747  3.935  H143 645 44 
645 H151 1H15 H  0 0 N N N 50.058 34.699 54.892 3.759  -2.705 2.614  H151 645 45 
645 H152 2H15 H  0 0 N N N 50.161 36.483 55.076 4.637  -1.172 2.398  H152 645 46 
645 H153 3H15 H  0 0 N N N 51.467 35.591 54.225 4.992  -2.211 3.799  H153 645 47 
645 H18  H18  H  0 1 N N N 45.389 37.680 58.614 -4.212 1.328  1.878  H18  645 48 
645 H20  H20  H  0 1 N N N 42.664 35.640 55.903 -3.701 -2.808 0.958  H20  645 49 
645 H21  H21  H  0 1 N N N 44.231 35.998 54.207 -1.290 -2.619 1.402  H21  645 50 
# 
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 
645 O1  C1   SING N N 1  
645 O1  HO1  SING N N 2  
645 C1  C2   DOUB Y N 3  
645 C1  N2   SING Y N 4  
645 C2  C3   SING N N 5  
645 C2  C11  SING Y N 6  
645 C3  O2   DOUB N N 7  
645 C3  C4   SING N N 8  
645 C4  C5   DOUB Y N 9  
645 C4  C9   SING Y N 10 
645 C5  CL1  SING N N 11 
645 C5  C6   SING Y N 12 
645 C6  C7   DOUB Y N 13 
645 C6  H6   SING N N 14 
645 C7  C8   SING Y N 15 
645 C7  S1   SING N N 16 
645 C8  C9   DOUB Y N 17 
645 C8  H8   SING N N 18 
645 C9  H9   SING N N 19 
645 S1  O3   DOUB N N 20 
645 S1  O4   DOUB N N 21 
645 S1  C10  SING N N 22 
645 C10 H101 SING N N 23 
645 C10 H102 SING N N 24 
645 C10 H103 SING N N 25 
645 C11 N1   DOUB Y N 26 
645 C11 C16  SING N N 27 
645 N1  N2   SING Y N 28 
645 N2  C12  SING N N 29 
645 C12 C13  SING N N 30 
645 C12 C14  SING N N 31 
645 C12 C15  SING N N 32 
645 C13 H131 SING N N 33 
645 C13 H132 SING N N 34 
645 C13 H133 SING N N 35 
645 C14 H141 SING N N 36 
645 C14 H142 SING N N 37 
645 C14 H143 SING N N 38 
645 C15 H151 SING N N 39 
645 C15 H152 SING N N 40 
645 C15 H153 SING N N 41 
645 C16 C17  DOUB Y N 42 
645 C16 C21  SING Y N 43 
645 C17 CL2  SING N N 44 
645 C17 C18  SING Y N 45 
645 C18 C19  DOUB Y N 46 
645 C18 H18  SING N N 47 
645 C19 CL3  SING N N 48 
645 C19 C20  SING Y N 49 
645 C20 C21  DOUB Y N 50 
645 C20 H20  SING N N 51 
645 C21 H21  SING N N 52 
# 
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 
645 SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(c(Cl)c1)C(=O)c3c(O)n(nc3c2c(Cl)cc(Cl)cc2)C(C)(C)C)C                                                                    
645 InChI            InChI                1.02b InChI=1/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3 
645 InChIKey         InChI                1.02b HVZVWLVEDDWLOA-UHFFFAOYAY                                                                                                            
645 SMILES_CANONICAL CACTVS               3.341 CC(C)(C)n1nc(c2ccc(Cl)cc2Cl)c(c1O)C(=O)c3ccc(cc3Cl)[S](C)(=O)=O                                                                      
645 SMILES           CACTVS               3.341 CC(C)(C)n1nc(c2ccc(Cl)cc2Cl)c(c1O)C(=O)c3ccc(cc3Cl)[S](C)(=O)=O                                                                      
645 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)n1c(c(c(n1)c2ccc(cc2Cl)Cl)C(=O)c3ccc(cc3Cl)S(=O)(=O)C)O                                                                      
645 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)n1c(c(c(n1)c2ccc(cc2Cl)Cl)C(=O)c3ccc(cc3Cl)S(=O)(=O)C)O                                                                      
# 
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 
645 "SYSTEMATIC NAME" ACDLabs              10.04 [1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-1H-pyrazol-4-yl][2-chloro-4-(methylsulfonyl)phenyl]methanone 
645 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-pyrazol-4-yl]-(2-chloro-4-methylsulfonyl-phenyl)methanone    
# 
