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 2011-06-04 _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 Y N 9 886 C21 C22 SING Y N 10 886 C20 C19 SING Y N 11 886 C16 C17 DOUB Y N 12 886 C16 C15 SING Y N 13 886 C17 C12 SING Y 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 N N 21 886 C22 C23 DOUB Y N 22 886 C15 C14 DOUB Y N 23 886 C12 C9 SING Y N 24 886 C12 C13 DOUB Y N 25 886 C19 O5 SING N N 26 886 C19 C24 DOUB Y N 27 886 C8 C9 DOUB Y N 28 886 C8 C7 SING Y N 29 886 C9 C10 SING Y N 30 886 C7 C6 DOUB Y N 31 886 C14 C13 SING Y N 32 886 C10 C11 DOUB Y N 33 886 C23 C24 SING Y N 34 886 C6 C11 SING Y N 35 886 C6 S1 SING N N 36 886 S1 O4 DOUB N N 37 886 S1 O3 DOUB N N 38 886 C1 H11 SING N N 39 886 C1 H12 SING N N 40 886 C1 H13 SING N 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 N N 48 886 C7 H71 SING N N 49 886 C8 H81 SING N N 50 886 C10 H101 SING N N 51 886 C11 H111 SING N N 52 886 C13 H131 SING N N 53 886 C14 H141 SING N N 54 886 C16 H161 SING N 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 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" 886 InChI InChI 1.03 "InChI=1S/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" 886 InChIKey InChI 1.03 JGTIIKHYSZFICL-AREMUKBSSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 886 "Create component" 2007-10-25 RCSB 886 "Modify aromatic_flag" 2011-06-04 RCSB 886 "Modify descriptor" 2011-06-04 RCSB #