data_R84 # _chem_comp.id R84 _chem_comp.name "4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H37 N3 O11 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-05 _chem_comp.pdbx_modified_date 2014-09-05 _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 635.683 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R84 _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 4AAW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 R84 C1 C1 C 0 1 N N N 57.129 17.379 -22.232 -4.210 0.675 -4.462 C1 R84 1 R84 O2 O2 O 0 1 N N N 56.048 18.142 -21.773 -4.186 -0.212 -3.342 O2 R84 2 R84 C3 C3 C 0 1 Y N N 55.553 18.929 -22.804 -3.790 0.309 -2.150 C3 R84 3 R84 C4 C4 C 0 1 Y N N 55.930 18.697 -24.135 -3.432 1.644 -2.061 C4 R84 4 R84 C5 C5 C 0 1 Y N N 55.401 19.541 -25.118 -3.029 2.174 -0.844 C5 R84 5 R84 O6 O6 O 0 1 N N N 55.712 19.370 -26.452 -2.679 3.485 -0.757 O6 R84 6 R84 C7 C7 C 0 1 N N N 56.361 18.059 -26.678 -2.749 4.256 -1.957 C7 R84 7 R84 C8 C8 C 0 1 Y N N 54.536 20.600 -24.794 -2.984 1.368 0.284 C8 R84 8 R84 C9 C9 C 0 1 Y N N 54.155 20.783 -23.474 -3.339 0.035 0.198 C9 R84 9 R84 C10 C10 C 0 1 Y N N 54.685 19.987 -22.478 -3.748 -0.498 -1.015 C10 R84 10 R84 N11 N11 N 0 1 N N N 54.296 20.199 -21.141 -4.115 -1.849 -1.101 N11 R84 11 R84 C12 C12 C 0 1 N N N 53.894 21.410 -20.522 -4.554 -2.499 -0.005 C12 R84 12 R84 O13 O13 O 0 1 N N N 53.892 22.466 -21.102 -4.727 -1.893 1.031 O13 R84 13 R84 C14 C14 C 0 1 N N N 53.405 21.454 -19.117 -4.829 -3.980 -0.066 C14 R84 14 R84 C15 C15 C 0 1 N N N 54.591 21.276 -18.157 -5.312 -4.466 1.301 C15 R84 15 R84 C16 C16 C 0 1 N N N 54.048 21.356 -16.742 -5.587 -5.946 1.240 C16 R84 16 R84 O17 O17 O 0 1 N N N 54.825 21.793 -15.863 -5.414 -6.550 0.208 O17 R84 17 R84 O18 O18 O 0 1 N N N 52.727 21.000 -16.527 -6.024 -6.593 2.332 O18 R84 18 R84 S19 S19 S 0 1 N N N 53.868 21.621 -26.093 -2.472 2.044 1.828 S19 R84 19 R84 O20 O20 O 0 1 N N N 52.984 22.365 -25.253 -3.206 3.247 2.003 O20 R84 20 R84 O21 O21 O 0 1 N N N 54.972 22.078 -26.887 -2.499 0.974 2.763 O21 R84 21 R84 N22 N22 N 0 1 N N N 52.968 20.553 -27.101 -0.883 2.484 1.668 N22 R84 22 R84 C23 C23 C 0 1 N N N 51.865 19.550 -26.736 -0.510 3.554 0.739 C23 R84 23 R84 C24 C24 C 0 1 Y N N 52.276 18.064 -26.868 0.894 4.012 1.038 C24 R84 24 R84 C25 C25 C 0 1 Y N N 52.085 17.133 -25.837 1.105 5.162 1.773 C25 R84 25 R84 C26 C26 C 0 1 Y N N 52.481 15.796 -25.955 2.393 5.582 2.048 C26 R84 26 R84 C27 C27 C 0 1 Y N N 53.101 15.286 -27.106 3.474 4.854 1.587 C27 R84 27 R84 C28 C28 C 0 1 Y N N 53.249 16.201 -28.142 3.271 3.704 0.851 C28 R84 28 R84 C29 C29 C 0 1 Y N N 52.858 17.565 -28.008 1.978 3.275 0.578 C29 R84 29 R84 N30 N30 N 0 1 N N N 53.038 18.450 -29.034 1.769 2.109 -0.162 N30 R84 30 R84 C31 C31 C 0 1 N N N 53.796 17.809 -30.087 2.374 2.216 -1.495 C31 R84 31 R84 C32 C32 C 0 1 N N N 54.339 18.982 -30.911 2.003 0.986 -2.326 C32 R84 32 R84 C33 C33 C 0 1 N N N 53.224 19.920 -31.388 2.506 -0.274 -1.617 C33 R84 33 R84 C34 C34 C 0 1 N N N 53.016 19.764 -32.882 4.031 -0.227 -1.512 C34 R84 34 R84 O35 O35 O 0 1 N N N 52.601 21.065 -33.409 4.516 -1.474 -0.947 O35 R84 35 R84 C36 C36 C 0 1 N N N 51.690 21.179 -34.410 5.843 -1.595 -0.787 C36 R84 36 R84 O37 O37 O 0 1 N N N 50.721 20.424 -34.478 6.576 -0.690 -1.109 O37 R84 37 R84 C38 C38 C 0 1 N N N 51.906 22.259 -35.454 6.419 -2.861 -0.206 C38 R84 38 R84 C39 C39 C 0 1 N N N 50.819 22.185 -36.545 7.943 -2.741 -0.133 C39 R84 39 R84 C40 C40 C 0 1 N N N 50.989 21.081 -37.588 8.519 -4.006 0.448 C40 R84 40 R84 O41 O41 O 0 1 N N N 50.071 20.807 -38.339 7.786 -4.911 0.770 O41 R84 41 R84 O42 O42 O 0 1 N N N 52.136 20.385 -37.715 9.846 -4.128 0.608 O42 R84 42 R84 C43 C43 C 0 1 N N N 51.918 19.914 -30.591 1.898 -0.336 -0.213 C43 R84 43 R84 C44 C44 C 0 1 N N N 51.724 18.763 -29.625 2.273 0.932 0.557 C44 R84 44 R84 H11C H11C H 0 0 N N N 57.516 16.758 -21.410 -3.209 1.071 -4.633 H11C R84 45 R84 H12C H12C H 0 0 N N N 56.796 16.730 -23.056 -4.543 0.134 -5.347 H12C R84 46 R84 H13C H13C H 0 0 N N N 57.924 18.049 -22.591 -4.896 1.498 -4.259 H13C R84 47 R84 H4 H4 H 0 1 N N N 56.605 17.895 -24.392 -3.468 2.273 -2.939 H4 R84 48 R84 H71C H71C H 0 0 N N N 56.599 17.946 -27.746 -2.085 3.825 -2.706 H71C R84 49 R84 H72C H72C H 0 0 N N N 57.288 18.002 -26.088 -3.773 4.252 -2.333 H72C R84 50 R84 H73C H73C H 0 0 N N N 55.679 17.254 -26.367 -2.444 5.282 -1.748 H73C R84 51 R84 H9 H9 H 0 1 N N N 53.440 21.552 -23.223 -3.303 -0.591 1.077 H9 R84 52 R84 H11 H11 H 0 1 N N N 54.304 19.391 -20.552 -4.052 -2.316 -1.949 H11 R84 53 R84 H141 H141 H 0 0 N N N 52.922 22.424 -18.927 -5.597 -4.176 -0.814 H141 R84 54 R84 H142 H142 H 0 0 N N N 52.678 20.644 -18.956 -3.915 -4.508 -0.338 H142 R84 55 R84 H151 H151 H 0 0 N N N 55.065 20.297 -18.323 -4.544 -4.270 2.049 H151 R84 56 R84 H152 H152 H 0 0 N N N 55.330 22.074 -18.321 -6.226 -3.937 1.573 H152 R84 57 R84 H18 H18 H 0 1 N N N 52.506 21.139 -15.614 -6.187 -7.543 2.244 H18 R84 58 R84 H22 H22 H 0 1 N N N 52.538 21.156 -27.773 -0.200 2.034 2.189 H22 R84 59 R84 H231 H231 H 0 0 N N N 51.567 19.732 -25.693 -0.561 3.181 -0.284 H231 R84 60 R84 H232 H232 H 0 0 N N N 51.006 19.729 -27.399 -1.198 4.392 0.854 H232 R84 61 R84 H25 H25 H 0 1 N N N 51.616 17.459 -24.920 0.262 5.733 2.135 H25 R84 62 R84 H26 H26 H 0 1 N N N 52.302 15.128 -25.125 2.554 6.482 2.624 H26 R84 63 R84 H27 H27 H 0 1 N N N 53.437 14.262 -27.181 4.479 5.186 1.803 H27 R84 64 R84 H28 H28 H 0 1 N N N 53.673 15.868 -29.078 4.116 3.135 0.492 H28 R84 65 R84 H311 H311 H 0 0 N N N 54.618 17.210 -29.669 2.005 3.115 -1.991 H311 R84 66 R84 H312 H312 H 0 0 N N N 53.148 17.166 -30.700 3.458 2.275 -1.398 H312 R84 67 R84 H441 H441 H 0 0 N N N 51.335 17.885 -30.161 3.357 0.997 0.644 H441 R84 68 R84 H442 H442 H 0 0 N N N 51.016 19.052 -28.834 1.829 0.897 1.552 H442 R84 69 R84 H321 H321 H 0 0 N N N 55.043 19.555 -30.290 0.919 0.935 -2.436 H321 R84 70 R84 H322 H322 H 0 0 N N N 54.867 18.583 -31.790 2.465 1.059 -3.311 H322 R84 71 R84 H33 H33 H 0 1 N N N 53.631 20.934 -31.259 2.206 -1.155 -2.184 H33 R84 72 R84 H341 H341 H 0 0 N N N 53.955 19.448 -33.360 4.459 -0.088 -2.505 H341 R84 73 R84 H342 H342 H 0 0 N N N 52.235 19.014 -33.076 4.326 0.602 -0.869 H342 R84 74 R84 H431 H431 H 0 0 N N N 51.875 20.848 -30.012 0.813 -0.409 -0.289 H431 R84 75 R84 H432 H432 H 0 0 N N N 51.087 19.891 -31.311 2.285 -1.209 0.313 H432 R84 76 R84 H381 H381 H 0 0 N N N 51.864 23.245 -34.968 6.018 -3.016 0.795 H381 R84 77 R84 H382 H382 H 0 0 N N N 52.894 22.121 -35.918 6.152 -3.706 -0.840 H382 R84 78 R84 H391 H391 H 0 0 N N N 49.851 22.030 -36.046 8.344 -2.585 -1.134 H391 R84 79 R84 H392 H392 H 0 0 N N N 50.808 23.149 -37.075 8.210 -1.895 0.501 H392 R84 80 R84 H42 H42 H 0 1 N N N 52.045 19.749 -38.414 10.169 -4.958 0.984 H42 R84 81 # 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 R84 C1 O2 SING N N 1 R84 O2 C3 SING N N 2 R84 C3 C4 SING Y N 3 R84 C3 C10 DOUB Y N 4 R84 C4 C5 DOUB Y N 5 R84 C5 O6 SING N N 6 R84 C5 C8 SING Y N 7 R84 O6 C7 SING N N 8 R84 C8 C9 DOUB Y N 9 R84 C8 S19 SING N N 10 R84 C9 C10 SING Y N 11 R84 C10 N11 SING N N 12 R84 N11 C12 SING N N 13 R84 C12 O13 DOUB N N 14 R84 C12 C14 SING N N 15 R84 C14 C15 SING N N 16 R84 C15 C16 SING N N 17 R84 C16 O17 DOUB N N 18 R84 C16 O18 SING N N 19 R84 S19 O20 DOUB N N 20 R84 S19 O21 DOUB N N 21 R84 S19 N22 SING N N 22 R84 N22 C23 SING N N 23 R84 C23 C24 SING N N 24 R84 C24 C25 SING Y N 25 R84 C24 C29 DOUB Y N 26 R84 C25 C26 DOUB Y N 27 R84 C26 C27 SING Y N 28 R84 C27 C28 DOUB Y N 29 R84 C28 C29 SING Y N 30 R84 C29 N30 SING N N 31 R84 N30 C31 SING N N 32 R84 N30 C44 SING N N 33 R84 C31 C32 SING N N 34 R84 C32 C33 SING N N 35 R84 C33 C34 SING N N 36 R84 C33 C43 SING N N 37 R84 C34 O35 SING N N 38 R84 O35 C36 SING N N 39 R84 C36 O37 DOUB N N 40 R84 C36 C38 SING N N 41 R84 C38 C39 SING N N 42 R84 C39 C40 SING N N 43 R84 C40 O41 DOUB N N 44 R84 C40 O42 SING N N 45 R84 C43 C44 SING N N 46 R84 C1 H11C SING N N 47 R84 C1 H12C SING N N 48 R84 C1 H13C SING N N 49 R84 C4 H4 SING N N 50 R84 C7 H71C SING N N 51 R84 C7 H72C SING N N 52 R84 C7 H73C SING N N 53 R84 C9 H9 SING N N 54 R84 N11 H11 SING N N 55 R84 C14 H141 SING N N 56 R84 C14 H142 SING N N 57 R84 C15 H151 SING N N 58 R84 C15 H152 SING N N 59 R84 O18 H18 SING N N 60 R84 N22 H22 SING N N 61 R84 C23 H231 SING N N 62 R84 C23 H232 SING N N 63 R84 C25 H25 SING N N 64 R84 C26 H26 SING N N 65 R84 C27 H27 SING N N 66 R84 C28 H28 SING N N 67 R84 C31 H311 SING N N 68 R84 C31 H312 SING N N 69 R84 C44 H441 SING N N 70 R84 C44 H442 SING N N 71 R84 C32 H321 SING N N 72 R84 C32 H322 SING N N 73 R84 C33 H33 SING N N 74 R84 C34 H341 SING N N 75 R84 C34 H342 SING N N 76 R84 C43 H431 SING N N 77 R84 C43 H432 SING N N 78 R84 C38 H381 SING N N 79 R84 C38 H382 SING N N 80 R84 C39 H391 SING N N 81 R84 C39 H392 SING N N 82 R84 O42 H42 SING N N 83 # 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 R84 SMILES ACDLabs 12.01 "O=C(O)CCC(=O)Nc1cc(c(OC)cc1OC)S(=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O" R84 InChI InChI 1.03 "InChI=1S/C29H37N3O11S/c1-41-23-16-24(42-2)25(15-21(23)31-26(33)7-8-27(34)35)44(39,40)30-17-20-5-3-4-6-22(20)32-13-11-19(12-14-32)18-43-29(38)10-9-28(36)37/h3-6,15-16,19,30H,7-14,17-18H2,1-2H3,(H,31,33)(H,34,35)(H,36,37)" R84 InChIKey InChI 1.03 PRDHHOYRFMTLDT-UHFFFAOYSA-N R84 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(O)=O" R84 SMILES CACTVS 3.385 "COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(O)=O" R84 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O)OC" R84 SMILES "OpenEye OEToolkits" 1.9.2 "COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O)OC" # 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 R84 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid" R84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[[2,4-dimethoxy-5-[[2-[4-[(4-oxidanyl-4-oxidanylidene-butanoyl)oxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]phenyl]amino]-4-oxidanylidene-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 R84 "Create component" 2011-12-05 EBI R84 "Modify descriptor" 2014-09-05 RCSB #