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 2011-06-04 _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 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" 190 InChI InChI 1.03 "InChI=1S/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" 190 InChIKey InChI 1.03 RVHWPGAHEOLZNT-YTCPBCGMSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 190 "Create component" 2004-10-15 RCSB 190 "Modify descriptor" 2011-06-04 RCSB #