data_886
# 
_chem_comp.id                                    886 
_chem_comp.name                                  "N-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfonyl)-D-valine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H31 N O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-25 
_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                        509.614 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     886 
_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        2RJP 
_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 
886 C1   C1   C 0 1 N N N 66.420 -11.298 14.631 -5.915 -1.850 -1.929 C1   886 1  
886 C2   C2   C 0 1 N N N 66.168 -10.393 13.414 -7.136 -1.982 -1.016 C2   886 2  
886 C3   C3   C 0 1 N N N 65.120 -11.066 12.520 -7.125 -3.358 -0.347 C3   886 3  
886 C4   C4   C 0 1 N N R 65.755 -8.978  13.879 -7.090 -0.893 0.057  C4   886 4  
886 C5   C5   C 0 1 N N N 65.512 -7.958  12.710 -8.293 -1.023 0.956  C5   886 5  
886 O1   O1   O 0 1 N N N 66.544 -7.716  12.022 -9.078 -0.110 1.052  O1   886 6  
886 O2   O2   O 0 1 N N N 64.359 -7.487  12.581 -8.492 -2.155 1.651  O2   886 7  
886 N1   N1   N 0 1 N N N 66.948 -8.406  14.622 -7.101 0.424  -0.584 N1   886 8  
886 S1   S1   S 0 1 N N N 66.702 -7.784  16.160 -6.245 1.676  0.082  S1   886 9  
886 O3   O3   O 0 1 N N N 67.946 -7.980  16.888 -6.427 2.791  -0.781 O3   886 10 
886 O4   O4   O 0 1 N N N 65.460 -8.300  16.698 -6.577 1.699  1.463  O4   886 11 
886 C6   C6   C 0 1 Y N N 66.461 -6.042  15.905 -4.538 1.249  -0.012 C6   886 12 
886 C7   C7   C 0 1 Y N N 67.571 -5.231  15.663 -3.944 0.553  1.025  C7   886 13 
886 C8   C8   C 0 1 Y N N 67.380 -3.859  15.461 -2.609 0.211  0.955  C8   886 14 
886 C9   C9   C 0 1 Y N N 66.093 -3.272  15.495 -1.859 0.567  -0.165 C9   886 15 
886 C10  C10  C 0 1 Y N N 64.993 -4.120  15.745 -2.463 1.268  -1.207 C10  886 16 
886 C11  C11  C 0 1 Y N N 65.170 -5.494  15.948 -3.799 1.605  -1.125 C11  886 17 
886 C12  C12  C 0 1 Y N N 65.917 -1.814  15.301 -0.423 0.202  -0.246 C12  886 18 
886 C13  C13  C 0 1 Y N N 64.810 -1.130  15.851 0.327  0.559  -1.365 C13  886 19 
886 C14  C14  C 0 1 Y N N 64.643 0.256   15.684 1.662  0.217  -1.436 C14  886 20 
886 C15  C15  C 0 1 Y N N 65.593 1.009   14.969 2.256  -0.479 -0.398 C15  886 21 
886 C16  C16  C 0 1 Y N N 66.708 0.341   14.430 1.516  -0.836 0.715  C16  886 22 
886 C17  C17  C 0 1 Y N N 66.868 -1.044  14.597 0.182  -0.493 0.799  C17  886 23 
886 C18  C18  C 0 1 N N N 65.443 2.500   14.754 3.714  -0.850 -0.481 C18  886 24 
886 O5   O5   O 0 1 N N N 64.502 3.075   15.659 4.505  0.197  0.084  O5   886 25 
886 C19  C19  C 0 1 Y N N 63.602 4.061   15.318 5.850  0.020  0.088  C19  886 26 
886 C20  C20  C 0 1 Y N N 62.534 4.003   14.410 6.398  -1.140 -0.449 C20  886 27 
886 C21  C21  C 0 1 Y N N 61.689 5.122   14.223 7.756  -1.324 -0.448 C21  886 28 
886 C22  C22  C 0 1 Y N N 61.882 6.324   14.933 8.593  -0.342 0.096  C22  886 29 
886 C23  C23  C 0 1 Y N N 62.942 6.363   15.854 8.037  0.825  0.635  C23  886 30 
886 C24  C24  C 0 1 Y N N 63.779 5.250   16.038 6.677  1.001  0.624  C24  886 31 
886 C25  C25  C 0 1 N N N 60.982 7.529   14.771 10.049 -0.534 0.100  C25  886 32 
886 O6   O6   O 0 1 N N N 59.790 7.331   15.014 10.529 -1.545 -0.368 O6   886 33 
886 C26  C26  C 0 1 N N N 61.458 8.991   14.718 10.947 0.525  0.685  C26  886 34 
886 C27  C27  C 0 1 N N N 62.629 9.210   13.768 12.261 -0.114 1.140  C27  886 35 
886 C28  C28  C 0 1 N N N 61.709 9.583   16.109 11.238 1.590  -0.374 C28  886 36 
886 H11  H11  H 0 1 N N N 66.480 -12.346 14.303 -5.947 -2.626 -2.694 H11  886 37 
886 H12  H12  H 0 1 N N N 67.366 -11.010 15.112 -5.923 -0.870 -2.406 H12  886 38 
886 H13  H13  H 0 1 N N N 65.594 -11.186 15.349 -5.006 -1.959 -1.339 H13  886 39 
886 H21  H21  H 0 1 N N N 67.085 -10.262 12.821 -8.045 -1.873 -1.607 H21  886 40 
886 H31  H31  H 0 1 N N N 64.196 -11.227 13.095 -7.995 -3.453 0.303  H31  886 41 
886 H32  H32  H 0 1 N N N 64.906 -10.420 11.656 -7.157 -4.135 -1.112 H32  886 42 
886 H33  H33  H 0 1 N N N 65.506 -12.034 12.168 -6.216 -3.468 0.244  H33  886 43 
886 H41  H41  H 0 1 N N N 64.824 -9.093  14.454 -6.181 -1.002 0.648  H41  886 44 
886 H21O H21O H 0 0 N N N 64.345 -6.879  11.851 -9.277 -2.191 2.214  H21O 886 45 
886 H1N1 H1N1 H 0 0 N N N 67.610 -9.150  14.716 -7.609 0.564  -1.399 H1N1 886 46 
886 H71  H71  H 0 1 N N N 68.563 -5.656  15.632 -4.526 0.277  1.892  H71  886 47 
886 H81  H81  H 0 1 N N N 68.239 -3.231  15.274 -2.146 -0.332 1.765  H81  886 48 
886 H101 H101 H 0 0 N N N 63.998 -3.702  15.780 -1.886 1.547  -2.076 H101 886 49 
886 H111 H111 H 0 0 N N N 64.317 -6.129  16.137 -4.268 2.145  -1.934 H111 886 50 
886 H131 H131 H 0 0 N N N 64.074 -1.685  16.413 -0.137 1.102  -2.176 H131 886 51 
886 H141 H141 H 0 0 N N N 63.779 0.747   16.108 2.244  0.493  -2.303 H141 886 52 
886 H161 H161 H 0 0 N N N 67.450 0.901   13.881 1.987  -1.375 1.524  H161 886 53 
886 H171 H171 H 0 0 N N N 67.737 -1.530  14.178 -0.394 -0.772 1.668  H171 886 54 
886 H181 H181 H 0 0 N N N 66.421 2.979   14.911 3.886  -1.774 0.071  H181 886 55 
886 H182 H182 H 0 0 N N N 65.077 2.663   13.730 3.994  -0.993 -1.525 H182 886 56 
886 H201 H201 H 0 0 N N N 62.356 3.097   13.850 5.751  -1.898 -0.867 H201 886 57 
886 H211 H211 H 0 0 N N N 60.874 5.053   13.517 8.181  -2.226 -0.865 H211 886 58 
886 H231 H231 H 0 0 N N N 63.116 7.261   16.428 8.678  1.586  1.056  H231 886 59 
886 H241 H241 H 0 0 N N N 64.583 5.313   16.756 6.247  1.902  1.037  H241 886 60 
886 H261 H261 H 0 0 N N N 60.619 9.557   14.289 10.454 0.988  1.540  H261 886 61 
886 H271 H271 H 0 0 N N N 62.258 9.263   12.734 12.754 -0.577 0.286  H271 886 62 
886 H272 H272 H 0 0 N N N 63.137 10.152  14.024 12.910 0.652  1.564  H272 886 63 
886 H273 H273 H 0 0 N N N 63.337 8.374   13.861 12.053 -0.873 1.895  H273 886 64 
886 H281 H281 H 0 0 N N N 61.769 8.771   16.848 10.302 2.045  -0.698 H281 886 65 
886 H282 H282 H 0 0 N N N 62.655 10.144  16.103 11.888 2.356  0.049  H282 886 66 
886 H283 H283 H 0 0 N N N 60.883 10.259  16.374 11.732 1.127  -1.229 H283 886 67 
# 
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 
886 O1  C5   DOUB N N 1  
886 C3  C2   SING N N 2  
886 O2  C5   SING N N 3  
886 C5  C4   SING N N 4  
886 C2  C4   SING N N 5  
886 C2  C1   SING N N 6  
886 C27 C26  SING N N 7  
886 C4  N1   SING N N 8  
886 C21 C20  DOUB N N 9  
886 C21 C22  SING N N 10 
886 C20 C19  SING N N 11 
886 C16 C17  DOUB N N 12 
886 C16 C15  SING N N 13 
886 C17 C12  SING N N 14 
886 N1  S1   SING N N 15 
886 C26 C25  SING N N 16 
886 C26 C28  SING N N 17 
886 C18 C15  SING N N 18 
886 C18 O5   SING N N 19 
886 C25 C22  SING N N 20 
886 C25 O6   DOUB Y N 21 
886 C22 C23  DOUB N N 22 
886 C15 C14  DOUB Y N 23 
886 C12 C9   SING N N 24 
886 C12 C13  DOUB Y N 25 
886 C19 O5   SING Y N 26 
886 C19 C24  DOUB N N 27 
886 C8  C9   DOUB Y N 28 
886 C8  C7   SING Y N 29 
886 C9  C10  SING N N 30 
886 C7  C6   DOUB N N 31 
886 C14 C13  SING N N 32 
886 C10 C11  DOUB Y N 33 
886 C23 C24  SING N N 34 
886 C6  C11  SING Y N 35 
886 C6  S1   SING N N 36 
886 S1  O4   DOUB Y N 37 
886 S1  O3   DOUB Y N 38 
886 C1  H11  SING Y N 39 
886 C1  H12  SING N N 40 
886 C1  H13  SING Y N 41 
886 C2  H21  SING N N 42 
886 C3  H31  SING N N 43 
886 C3  H32  SING N N 44 
886 C3  H33  SING N N 45 
886 C4  H41  SING N N 46 
886 O2  H21O SING N N 47 
886 N1  H1N1 SING Y N 48 
886 C7  H71  SING Y N 49 
886 C8  H81  SING N N 50 
886 C10 H101 SING Y N 51 
886 C11 H111 SING Y N 52 
886 C13 H131 SING N N 53 
886 C14 H141 SING Y N 54 
886 C16 H161 SING Y N 55 
886 C17 H171 SING N N 56 
886 C18 H181 SING N N 57 
886 C18 H182 SING N N 58 
886 C20 H201 SING N N 59 
886 C21 H211 SING N N 60 
886 C23 H231 SING N N 61 
886 C24 H241 SING N N 62 
886 C26 H261 SING N N 63 
886 C27 H271 SING N N 64 
886 C27 H272 SING N N 65 
886 C27 H273 SING N N 66 
886 C28 H281 SING N N 67 
886 C28 H282 SING N N 68 
886 C28 H283 SING N N 69 
# 
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 
886 SMILES           ACDLabs              10.04 O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(C)C)C(C)C                                                                                                                        
886 InChI            InChI                1.02b InChI=1/C28H31NO6S/c1-18(2)26(28(31)32)29-36(33,34)25-15-11-22(12-16-25)21-7-5-20(6-8-21)17-35-24-13-9-23(10-14-24)27(30)19(3)4/h5-16,18-19,26,29H,17H2,1-4H3,(H,31,32)/t26-/m1/s1/f/h31H 
886 InChIKey         InChI                1.02b JGTIIKHYSZFICL-RNPWZEQVDN                                                                                                                                                                 
886 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(COc3ccc(cc3)C(=O)C(C)C)cc2)C(O)=O                                                                                                                 
886 SMILES           CACTVS               3.341 CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(COc3ccc(cc3)C(=O)C(C)C)cc2)C(O)=O                                                                                                                   
886 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(C)C                                                                                                                    
886 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)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 
886 "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(4'-{[4-(2-methylpropanoyl)phenoxy]methyl}biphenyl-4-yl)sulfonyl]-D-valine"                          
886 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid" 
# 
