data_190
# 
_chem_comp.id                                    190 
_chem_comp.name                                  N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H37 Br F N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-15 
_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                        634.597 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     190 
_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        1XL5 
_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 
190 C4   C4   C  0 1 Y N N 16.665 18.763 3.441  -5.250 -3.024 -0.237 C4   190 1  
190 C3   C3   C  0 1 Y N N 16.543 18.193 2.171  -6.140 -3.009 0.827  C3   190 2  
190 C8   C8   C  0 1 N N N 15.483 18.701 1.202  -6.223 -1.801 1.725  C8   190 3  
190 C2   C2   C  0 1 Y N N 17.413 17.179 1.768  -6.951 -4.103 1.063  C2   190 4  
190 C1   C1   C  0 1 Y N N 18.336 16.652 2.667  -6.876 -5.211 0.240  C1   190 5  
190 C6   C6   C  0 1 Y N N 18.458 17.215 3.939  -5.989 -5.228 -0.821 C6   190 6  
190 C5   C5   C  0 1 Y N N 17.632 18.271 4.321  -5.181 -4.135 -1.065 C5   190 7  
190 C7   C7   C  0 1 N N N 17.768 18.881 5.713  -4.215 -4.154 -2.221 C7   190 8  
190 O9   O9   O  0 1 N N N 15.833 19.814 3.835  -4.452 -1.950 -0.471 O9   190 9  
190 C10  C10  C  0 1 N N N 14.702 19.329 4.551  -3.248 -2.161 0.269  C10  190 10 
190 C11  C11  C  0 1 N N N 13.855 20.454 5.065  -2.314 -0.998 0.051  C11  190 11 
190 O12  O12  O  0 1 N N N 12.749 20.158 5.516  -2.646 -0.080 -0.667 O12  190 12 
190 N13  N13  N  0 1 N N N 14.517 21.583 5.393  -1.109 -0.980 0.655  N13  190 13 
190 C14  C14  C  0 1 N N S 13.814 22.668 6.050  -0.201 0.150  0.443  C14  190 14 
190 C16  C16  C  0 1 N N N 14.734 23.272 7.138  -0.546 1.273  1.424  C16  190 15 
190 C15  C15  C  0 1 Y N N 15.103 22.133 8.084  -1.922 1.804  1.116  C15  190 16 
190 C42  C42  C  0 1 Y N N 14.132 21.443 8.801  -3.031 1.245  1.724  C42  190 17 
190 C43  C43  C  0 1 Y N N 14.502 20.386 9.646  -4.293 1.732  1.441  C43  190 18 
190 C44  C44  C  0 1 Y N N 15.866 20.061 9.770  -4.448 2.778  0.551  C44  190 19 
190 BR17 BR17 BR 0 0 N N N 18.653 20.405 9.162  -3.550 4.768  -1.276 BR17 190 20 
190 C45  C45  C  0 1 Y N N 16.825 20.769 9.042  -3.339 3.337  -0.058 C45  190 21 
190 C46  C46  C  0 1 Y N N 16.452 21.818 8.216  -2.075 2.853  0.229  C46  190 22 
190 C23  C23  C  0 1 N N R 13.428 23.741 4.999  1.242  -0.304 0.675  C23  190 23 
190 O38  O38  O  0 1 N N N 14.610 24.509 4.701  1.410  -0.673 2.045  O38  190 24 
190 C24  C24  C  0 1 N N N 12.363 24.656 5.645  2.198  0.841  0.334  C24  190 25 
190 C25  C25  C  0 1 N N S 10.982 24.019 5.737  3.642  0.349  0.445  C25  190 26 
190 S30  S30  S  0 1 N N N 10.396 23.739 7.386  3.947  -0.923 -0.812 S30  190 27 
190 O39  O39  O  0 1 N N N 11.494 23.478 8.307  3.855  -0.392 -2.127 O39  190 28 
190 O40  O40  O  0 1 N N N 9.326  22.738 7.336  3.355  -2.164 -0.455 O40  190 29 
190 C31  C31  C  0 1 Y N N 9.633  25.237 7.958  5.671  -1.249 -0.643 C31  190 30 
190 C32  C32  C  0 1 Y N N 10.369 26.215 8.621  6.102  -2.277 0.174  C32  190 31 
190 C33  C33  C  0 1 Y N N 9.736  27.391 9.075  7.454  -2.534 0.308  C33  190 32 
190 C34  C34  C  0 1 Y N N 8.368  27.555 8.856  8.375  -1.761 -0.378 C34  190 33 
190 F37  F37  F  0 1 N N N 7.759  28.675 9.216  9.697  -2.011 -0.249 F37  190 34 
190 C35  C35  C  0 1 Y N N 7.621  26.583 8.184  7.942  -0.732 -1.197 C35  190 35 
190 C36  C36  C  0 1 Y N N 8.259  25.421 7.748  6.590  -0.481 -1.333 C36  190 36 
190 C26  C26  C  0 1 N N N 9.970  24.419 4.682  4.599  1.522  0.226  C26  190 37 
190 C27  C27  C  0 1 N N N 10.218 23.789 3.292  4.445  2.527  1.370  C27  190 38 
190 C28  C28  C  0 1 N N N 9.272  24.456 2.264  4.893  1.879  2.682  C28  190 39 
190 C29  C29  C  0 1 N N N 9.873  22.285 3.328  5.309  3.758  1.088  C29  190 40 
190 H81  1H8  H  0 1 N N N 15.615 19.802 1.082  -6.965 -1.107 1.331  H81  190 41 
190 H82  2H8  H  0 1 N N N 15.386 18.246 0.189  -6.513 -2.113 2.728  H82  190 42 
190 H83  3H8  H  0 1 N N N 14.491 18.648 1.708  -5.250 -1.311 1.764  H83  190 43 
190 H2   H2   H  0 1 N N N 17.371 16.793 0.736  -7.644 -4.092 1.892  H2   190 44 
190 H1   H1   H  0 1 N N N 18.966 15.795 2.374  -7.510 -6.065 0.426  H1   190 45 
190 H6   H6   H  0 1 N N N 19.210 16.824 4.645  -5.932 -6.096 -1.462 H6   190 46 
190 H71  1H7  H  0 1 N N N 16.775 18.838 6.218  -4.705 -3.760 -3.111 H71  190 47 
190 H72  2H7  H  0 1 N N N 18.540 18.488 6.415  -3.348 -3.538 -1.981 H72  190 48 
190 H73  3H7  H  0 1 N N N 17.914 19.981 5.605  -3.892 -5.179 -2.408 H73  190 49 
190 H101 1H10 H  0 0 N N N 15.004 18.638 5.372  -2.769 -3.080 -0.070 H101 190 50 
190 H102 2H10 H  0 0 N N N 14.105 18.616 3.936  -3.483 -2.244 1.330  H102 190 51 
190 H13  H13  H  0 1 N N N 15.508 21.615 5.154  -0.843 -1.715 1.229  H13  190 52 
190 H14  H14  H  0 1 N N N 12.881 22.293 6.531  -0.307 0.515  -0.579 H14  190 53 
190 H161 1H16 H  0 0 N N N 14.282 24.148 7.660  -0.526 0.884  2.442  H161 190 54 
190 H162 2H16 H  0 0 N N N 15.622 23.801 6.719  0.184  2.077  1.328  H162 190 55 
190 H42  H42  H  0 1 N N N 13.073 21.733 8.700  -2.911 0.428  2.420  H42  190 56 
190 H43  H43  H  0 1 N N N 13.735 19.821 10.202 -5.159 1.295  1.916  H43  190 57 
190 H44  H44  H  0 1 N N N 16.185 19.247 10.442 -5.434 3.158  0.330  H44  190 58 
190 H46  H46  H  0 1 N N N 17.218 22.394 7.671  -1.209 3.290  -0.245 H46  190 59 
190 H23  H23  H  0 1 N N N 13.028 23.285 4.064  1.459  -1.161 0.038  H23  190 60 
190 H38  H38  H  0 1 N N N 14.374 25.166 4.057  1.209  0.112  2.573  H38  190 61 
190 H241 1H24 H  0 0 N N N 12.310 25.634 5.113  2.040  1.665  1.028  H241 190 62 
190 H242 2H24 H  0 0 N N N 12.702 25.007 6.648  2.008  1.181  -0.684 H242 190 63 
190 H25  H25  H  0 1 N N N 11.165 22.975 5.390  3.807  -0.074 1.437  H25  190 64 
190 H32  H32  H  0 1 N N N 11.448 26.059 8.786  5.383  -2.880 0.709  H32  190 65 
190 H33  H33  H  0 1 N N N 10.307 28.177 9.598  7.790  -3.336 0.947  H33  190 66 
190 H35  H35  H  0 1 N N N 6.544  26.731 8.000  8.660  -0.129 -1.732 H35  190 67 
190 H36  H36  H  0 1 N N N 7.672  24.642 7.233  6.252  0.322  -1.972 H36  190 68 
190 H261 1H26 H  0 0 N N N 9.910  25.529 4.601  4.365  2.010  -0.720 H261 190 69 
190 H262 2H26 H  0 0 N N N 8.935  24.197 5.031  5.625  1.155  0.201  H262 190 70 
190 H27  H27  H  0 1 N N N 11.288 23.935 3.014  3.400  2.827  1.452  H27  190 71 
190 H281 1H28 H  0 0 N N N 9.372  25.566 2.252  4.874  2.621  3.479  H281 190 72 
190 H282 2H28 H  0 0 N N N 9.451  24.002 1.262  4.219  1.059  2.931  H282 190 73 
190 H283 3H28 H  0 0 N N N 8.202  24.400 2.572  5.907  1.493  2.569  H283 190 74 
190 H291 1H29 H  0 0 N N N 8.835  22.102 3.691  6.353  3.458  1.007  H291 190 75 
190 H292 2H29 H  0 0 N N N 10.052 21.831 2.326  4.989  4.219  0.154  H292 190 76 
190 H293 3H29 H  0 0 N N N 10.424 21.748 4.135  5.199  4.473  1.903  H293 190 77 
# 
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 
190 C4   C3   DOUB Y N 1  
190 C4   C5   SING Y N 2  
190 C4   O9   SING N N 3  
190 C3   C8   SING N N 4  
190 C3   C2   SING Y N 5  
190 C8   H81  SING N N 6  
190 C8   H82  SING N N 7  
190 C8   H83  SING N N 8  
190 C2   C1   DOUB Y N 9  
190 C2   H2   SING N N 10 
190 C1   C6   SING Y N 11 
190 C1   H1   SING N N 12 
190 C6   C5   DOUB Y N 13 
190 C6   H6   SING N N 14 
190 C5   C7   SING N N 15 
190 C7   H71  SING N N 16 
190 C7   H72  SING N N 17 
190 C7   H73  SING N N 18 
190 O9   C10  SING N N 19 
190 C10  C11  SING N N 20 
190 C10  H101 SING N N 21 
190 C10  H102 SING N N 22 
190 C11  O12  DOUB N N 23 
190 C11  N13  SING N N 24 
190 N13  C14  SING N N 25 
190 N13  H13  SING N N 26 
190 C14  C16  SING N N 27 
190 C14  C23  SING N N 28 
190 C14  H14  SING N N 29 
190 C16  C15  SING N N 30 
190 C16  H161 SING N N 31 
190 C16  H162 SING N N 32 
190 C15  C42  DOUB Y N 33 
190 C15  C46  SING Y N 34 
190 C42  C43  SING Y N 35 
190 C42  H42  SING N N 36 
190 C43  C44  DOUB Y N 37 
190 C43  H43  SING N N 38 
190 C44  C45  SING Y N 39 
190 C44  H44  SING N N 40 
190 BR17 C45  SING N N 41 
190 C45  C46  DOUB Y N 42 
190 C46  H46  SING N N 43 
190 C23  O38  SING N N 44 
190 C23  C24  SING N N 45 
190 C23  H23  SING N N 46 
190 O38  H38  SING N N 47 
190 C24  C25  SING N N 48 
190 C24  H241 SING N N 49 
190 C24  H242 SING N N 50 
190 C25  S30  SING N N 51 
190 C25  C26  SING N N 52 
190 C25  H25  SING N N 53 
190 S30  O39  DOUB N N 54 
190 S30  O40  DOUB N N 55 
190 S30  C31  SING N N 56 
190 C31  C32  DOUB Y N 57 
190 C31  C36  SING Y N 58 
190 C32  C33  SING Y N 59 
190 C32  H32  SING N N 60 
190 C33  C34  DOUB Y N 61 
190 C33  H33  SING N N 62 
190 C34  F37  SING N N 63 
190 C34  C35  SING Y N 64 
190 C35  C36  DOUB Y N 65 
190 C35  H35  SING N N 66 
190 C36  H36  SING N N 67 
190 C26  C27  SING N N 68 
190 C26  H261 SING N N 69 
190 C26  H262 SING N N 70 
190 C27  C28  SING N N 71 
190 C27  C29  SING N N 72 
190 C27  H27  SING N N 73 
190 C28  H281 SING N N 74 
190 C28  H282 SING N N 75 
190 C28  H283 SING N N 76 
190 C29  H291 SING N N 77 
190 C29  H292 SING N N 78 
190 C29  H293 SING N N 79 
# 
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 
190 SMILES           ACDLabs              10.04 Brc1cc(ccc1)CC(NC(=O)COc2c(cccc2C)C)C(O)CC(CC(C)C)S(=O)(=O)c3ccc(F)cc3 
190 InChI            InChI                1.02b 
InChI=1/C31H37BrFNO5S/c1-20(2)15-27(40(37,38)26-13-11-25(33)12-14-26)18-29(35)28(17-23-9-6-10-24(32)16-23)34-30(36)19-39-31-21(3)7-5-8-22(31)4/h5-14,16,20,27-29,35H,15,17-19H2,1-4H3,(H,34,36)/t27-,28-,29+/m0/s1/f/h34H 
190 InChIKey         InChI                1.02b RVHWPGAHEOLZNT-GWIJIKNRDO 
190 SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@@H](C[C@@H](O)[C@H](Cc1cccc(Br)c1)NC(=O)COc2c(C)cccc2C)[S](=O)(=O)c3ccc(F)cc3 
190 SMILES           CACTVS               3.341 CC(C)C[CH](C[CH](O)[CH](Cc1cccc(Br)c1)NC(=O)COc2c(C)cccc2C)[S](=O)(=O)c3ccc(F)cc3 
190 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1OCC(=O)N[C@@H](Cc2cccc(c2)Br)[C@@H](C[C@H](CC(C)C)S(=O)(=O)c3ccc(cc3)F)O)C 
190 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1OCC(=O)NC(Cc2cccc(c2)Br)C(CC(CC(C)C)S(=O)(=O)c3ccc(cc3)F)O)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 
190 "SYSTEMATIC NAME" ACDLabs              10.04 N-{(1S,2R,4S)-1-(3-bromobenzyl)-4-[(4-fluorophenyl)sulfonyl]-2-hydroxy-6-methylheptyl}-2-(2,6-dimethylphenoxy)acetamide     
190 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3R,5S)-1-(3-bromophenyl)-5-(4-fluorophenyl)sulfonyl-3-hydroxy-7-methyl-octan-2-yl]-2-(2,6-dimethylphenoxy)ethanamide 
# 
