data_869
# 
_chem_comp.id                                    869 
_chem_comp.name                                  "(1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)[6-(METHYLSULFONYL)-4'-METHOXY-2-METHYL-1,1'-BIPHENYL-3-YL]METHANONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULFONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-29 
_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                        442.528 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     869 
_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        1SQI 
_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 
869 O30  O30  O 0 1 N N N 45.741 1.599  8.070  -5.342 -3.559 0.151  O30  869 1  
869 C31  C31  C 0 1 N N N 47.116 1.876  8.390  -6.341 -3.613 -0.870 C31  869 2  
869 C24  C24  C 0 1 Y N N 44.806 1.163  5.787  -3.418 -2.460 1.015  C24  869 3  
869 C25  C25  C 0 1 Y N N 44.983 0.558  4.525  -2.477 -1.456 0.922  C25  869 4  
869 C26  C26  C 0 1 Y N N 46.178 -0.159 4.324  -2.529 -0.551 -0.136 C26  869 5  
869 C27  C27  C 0 1 Y N N 47.174 -0.288 5.256  -3.533 -0.662 -1.097 C27  869 6  
869 C28  C28  C 0 1 Y N N 46.969 0.312  6.510  -4.471 -1.668 -0.998 C28  869 7  
869 C29  C29  C 0 1 Y N N 45.778 1.036  6.761  -4.416 -2.569 0.056  C29  869 8  
869 C1   C1   C 0 1 Y N N 44.971 -1.385 2.741  -0.228 0.240  -0.670 C1   869 9  
869 C2   C2   C 0 1 Y N N 44.926 -1.796 1.368  0.715  1.261  -0.765 C2   869 10 
869 C3   C3   C 0 1 Y N N 46.001 -1.319 0.594  0.360  2.569  -0.426 C3   869 11 
869 C4   C4   C 0 1 Y N N 47.063 -0.498 1.099  -0.921 2.849  0.002  C4   869 12 
869 C5   C5   C 0 1 Y N N 47.073 -0.057 2.427  -1.860 1.840  0.096  C5   869 13 
869 C6   C6   C 0 1 Y N N 45.991 -0.536 3.261  -1.518 0.531  -0.239 C6   869 14 
869 C7   C7   C 0 1 N N N 43.927 -1.844 3.589  0.145  -1.172 -1.040 C7   869 15 
869 C9   C9   C 0 1 Y N N 44.736 -4.102 0.656  3.037  0.302  -0.316 C9   869 16 
869 C15  C15  C 0 1 Y N N 43.630 -4.812 0.447  4.380  0.036  -0.571 C15  869 17 
869 C18  C18  C 0 1 Y N N 45.951 -4.720 0.762  2.761  -0.180 0.986  C18  869 18 
869 N16  N16  N 0 1 Y N N 44.114 -6.072 0.415  4.879  -0.572 0.522  N16  869 19 
869 N17  N17  N 0 1 Y N N 45.596 -5.998 0.617  3.857  -0.693 1.469  N17  869 20 
869 O19  O19  O 0 1 N N N 42.285 -4.598 0.298  5.056  0.332  -1.705 O19  869 21 
869 C8   C8   C 0 1 N N N 44.103 -2.968 0.616  2.090  0.961  -1.222 C8   869 22 
869 O10  O10  O 0 1 N N N 42.823 -2.663 0.416  2.434  1.260  -2.350 O10  869 23 
869 S11  S11  S 0 1 N N N 48.316 0.747  2.837  -3.494 2.209  0.644  S11  869 24 
869 O13  O13  O 0 1 N N N 49.261 0.288  2.224  -3.480 3.612  0.869  O13  869 25 
869 O12  O12  O 0 1 N N N 48.646 0.608  4.163  -4.334 1.635  -0.348 O12  869 26 
869 C14  C14  C 0 1 N N N 48.405 1.928  2.667  -3.659 1.314  2.213  C14  869 27 
869 C20  C20  C 0 1 N N N 43.624 -7.570 0.426  6.260  -1.031 0.690  C20  869 28 
869 C21  C21  C 0 1 N N N 43.396 -7.875 1.917  7.212  0.161  0.563  C21  869 29 
869 C22  C22  C 0 1 N N N 42.449 -7.812 -0.433 6.422  -1.668 2.072  C22  869 30 
869 C23  C23  C 0 1 N N N 44.653 -8.661 0.018  6.590  -2.064 -0.389 C23  869 31 
869 H311 1H31 H 0 0 N N N 47.702 1.947  7.462  -6.908 -2.682 -0.873 H311 869 32 
869 H312 2H31 H 0 0 N N N 47.180 2.828  8.937  -5.863 -3.750 -1.840 H312 869 33 
869 H313 3H31 H 0 0 N N N 47.517 1.065  9.016  -7.015 -4.448 -0.675 H313 869 34 
869 H24  H24  H 0 1 N N N 43.908 1.727  5.993  -3.376 -3.165 1.832  H24  869 35 
869 H25  H25  H 0 1 N N N 44.236 0.641  3.749  -1.701 -1.372 1.668  H25  869 36 
869 H27  H27  H 0 1 N N N 48.082 -0.830 5.035  -3.575 0.038  -1.918 H27  869 37 
869 H28  H28  H 0 1 N N N 47.719 0.221  7.282  -5.248 -1.755 -1.743 H28  869 38 
869 H3   H3   H 0 1 N N N 46.028 -1.590 -0.451 1.090  3.362  -0.499 H3   869 39 
869 H4   H4   H 0 1 N N N 47.871 -0.214 0.441  -1.192 3.862  0.263  H4   869 40 
869 H71  1H7  H 0 1 N N N 44.311 -1.963 4.613  0.441  -1.717 -0.143 H71  869 41 
869 H72  2H7  H 0 1 N N N 43.106 -1.112 3.588  -0.711 -1.666 -1.500 H72  869 42 
869 H73  3H7  H 0 1 N N N 43.556 -2.813 3.222  0.976  -1.155 -1.745 H73  869 43 
869 H18  H18  H 0 1 N N N 46.930 -4.291 0.920  1.808  -0.130 1.492  H18  869 44 
869 H19  H19  H 0 1 N N N 41.875 -4.548 1.154  5.473  1.205  -1.698 H19  869 45 
869 H141 1H14 H 0 0 N N N 48.432 2.438  3.641  -2.960 1.726  2.941  H141 869 46 
869 H142 2H14 H 0 0 N N N 49.328 2.150  2.111  -4.677 1.420  2.586  H142 869 47 
869 H143 3H14 H 0 0 N N N 47.536 2.282  2.092  -3.438 0.259  2.054  H143 869 48 
869 H211 1H21 H 0 0 N N N 43.342 -8.964 2.065  6.978  0.897  1.332  H211 869 49 
869 H212 2H21 H 0 0 N N N 44.230 -7.466 2.506  8.240  -0.181 0.688  H212 869 50 
869 H213 3H21 H 0 0 N N N 42.453 -7.413 2.245  7.097  0.614  -0.421 H213 869 51 
869 H221 1H22 H 0 0 N N N 41.545 -7.872 0.190  5.743  -2.516 2.162  H221 869 52 
869 H222 2H22 H 0 0 N N N 42.344 -6.986 -1.152 7.449  -2.009 2.197  H222 869 53 
869 H223 3H22 H 0 0 N N N 42.582 -8.758 -0.978 6.187  -0.932 2.841  H223 869 54 
869 H231 1H23 H 0 0 N N N 44.896 -8.556 -1.050 6.475  -1.610 -1.374 H231 869 55 
869 H232 2H23 H 0 0 N N N 45.569 -8.543 0.616  7.617  -2.405 -0.264 H232 869 56 
869 H233 3H23 H 0 0 N N N 44.222 -9.657 0.199  5.911  -2.912 -0.299 H233 869 57 
# 
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 
869 O30 C31  SING N N 1  
869 O30 C29  SING N N 2  
869 C31 H311 SING N N 3  
869 C31 H312 SING N N 4  
869 C31 H313 SING N N 5  
869 C24 C25  DOUB Y N 6  
869 C24 C29  SING Y N 7  
869 C24 H24  SING N N 8  
869 C25 C26  SING Y N 9  
869 C25 H25  SING N N 10 
869 C26 C27  DOUB Y N 11 
869 C26 C6   SING N N 12 
869 C27 C28  SING Y N 13 
869 C27 H27  SING N N 14 
869 C28 C29  DOUB Y N 15 
869 C28 H28  SING N N 16 
869 C1  C2   DOUB Y N 17 
869 C1  C6   SING Y N 18 
869 C1  C7   SING N N 19 
869 C2  C3   SING Y N 20 
869 C2  C8   SING N N 21 
869 C3  C4   DOUB Y N 22 
869 C3  H3   SING N N 23 
869 C4  C5   SING Y N 24 
869 C4  H4   SING N N 25 
869 C5  C6   DOUB Y N 26 
869 C5  S11  SING N N 27 
869 C7  H71  SING N N 28 
869 C7  H72  SING N N 29 
869 C7  H73  SING N N 30 
869 C9  C15  DOUB Y N 31 
869 C9  C18  SING Y N 32 
869 C9  C8   SING N N 33 
869 C15 N16  SING Y N 34 
869 C15 O19  SING N N 35 
869 C18 N17  DOUB Y N 36 
869 C18 H18  SING N N 37 
869 N16 N17  SING Y N 38 
869 N16 C20  SING N N 39 
869 O19 H19  SING N N 40 
869 C8  O10  DOUB N N 41 
869 S11 O13  DOUB N N 42 
869 S11 O12  DOUB N N 43 
869 S11 C14  SING N N 44 
869 C14 H141 SING N N 45 
869 C14 H142 SING N N 46 
869 C14 H143 SING N N 47 
869 C20 C21  SING N N 48 
869 C20 C22  SING N N 49 
869 C20 C23  SING N N 50 
869 C21 H211 SING N N 51 
869 C21 H212 SING N N 52 
869 C21 H213 SING N N 53 
869 C22 H221 SING N N 54 
869 C22 H222 SING N N 55 
869 C22 H223 SING N N 56 
869 C23 H231 SING N N 57 
869 C23 H232 SING N N 58 
869 C23 H233 SING N N 59 
# 
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 
869 SMILES           ACDLabs              10.04 O=C(c1c(O)n(nc1)C(C)(C)C)c3ccc(c(c2ccc(OC)cc2)c3C)S(=O)(=O)C                                                                      
869 InChI            InChI                1.02b InChI=1/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3 
869 InChIKey         InChI                1.02b AVFXBZIGDFPGBY-UHFFFAOYAS                                                                                                         
869 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)c3cnn(c3O)C(C)(C)C                                                                      
869 SMILES           CACTVS               3.341 COc1ccc(cc1)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)c3cnn(c3O)C(C)(C)C                                                                      
869 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C                                                                        
869 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C                                                                        
# 
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 
869 "SYSTEMATIC NAME" ACDLabs              10.04 "(1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)[4'-methoxy-2-methyl-6-(methylsulfonyl)biphenyl-3-yl]methanone" 
869 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1-tert-butyl-5-hydroxy-pyrazol-4-yl)-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-phenyl]methanone    
# 
