data_ER5 # _chem_comp.id ER5 _chem_comp.name "4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H35 F3 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-11 _chem_comp.pdbx_modified_date 2018-06-29 _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 572.703 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ER5 _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 6G98 _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 ER5 F15 F1 F 0 1 N N N 17.220 -24.149 -52.782 -0.471 1.066 0.156 F15 ER5 1 ER5 C9 C1 C 0 1 Y N N 18.146 -23.484 -53.463 -0.513 -0.252 -0.137 C9 ER5 2 ER5 C10 C2 C 0 1 Y N N 19.451 -23.274 -52.819 0.279 -0.764 -1.158 C10 ER5 3 ER5 S30 S1 S 0 1 N N N 19.815 -23.921 -51.312 1.341 0.305 -2.070 S30 ER5 4 ER5 C31 C3 C 0 1 N N N 20.794 -25.373 -51.720 2.886 0.252 -1.122 C31 ER5 5 ER5 C32 C4 C 0 1 N N N 20.128 -26.542 -52.492 3.929 1.146 -1.797 C32 ER5 6 ER5 C33 C5 C 0 1 Y N N 19.243 -27.339 -51.560 5.213 1.102 -1.009 C33 ER5 7 ER5 C34 C6 C 0 1 Y N N 19.823 -28.132 -50.568 6.172 0.150 -1.307 C34 ER5 8 ER5 C35 C7 C 0 1 Y N N 19.003 -28.836 -49.679 7.350 0.104 -0.590 C35 ER5 9 ER5 C36 C8 C 0 1 Y N N 17.602 -28.762 -49.792 7.573 1.021 0.439 C36 ER5 10 ER5 C39 C9 C 0 1 N N N 16.738 -29.491 -48.801 8.831 0.979 1.211 C39 ER5 11 ER5 O40 O1 O 0 1 N N N 15.524 -29.281 -48.724 9.675 0.144 0.951 O40 ER5 12 ER5 O41 O2 O 0 1 N N N 17.319 -30.298 -47.920 9.043 1.865 2.203 O41 ER5 13 ER5 C37 C10 C 0 1 Y N N 17.021 -27.953 -50.785 6.601 1.979 0.735 C37 ER5 14 ER5 C38 C11 C 0 1 Y N N 17.842 -27.250 -51.666 5.430 2.017 0.006 C38 ER5 15 ER5 C11 C12 C 0 1 Y N N 20.503 -22.541 -53.518 0.233 -2.121 -1.457 C11 ER5 16 ER5 F14 F2 F 0 1 N N N 21.697 -22.365 -52.942 1.003 -2.620 -2.449 F14 ER5 17 ER5 C12 C13 C 0 1 Y N N 20.235 -21.993 -54.845 -0.601 -2.961 -0.739 C12 ER5 18 ER5 F13 F3 F 0 1 N N N 21.247 -21.346 -55.404 -0.645 -4.280 -1.031 F13 ER5 19 ER5 C8 C14 C 0 1 Y N N 17.851 -22.922 -54.799 -1.344 -1.099 0.584 C8 ER5 20 ER5 C7 C15 C 0 1 Y N N 18.926 -22.173 -55.527 -1.391 -2.453 0.278 C7 ER5 21 ER5 S37 S2 S 0 1 N N N 18.759 -21.535 -57.011 -2.452 -3.526 1.188 S37 ER5 22 ER5 O38 O3 O 0 1 N N N 17.405 -21.505 -57.484 -2.850 -4.553 0.291 O38 ER5 23 ER5 N40 N1 N 0 1 N N N 19.303 -20.026 -56.978 -1.528 -4.254 2.354 N40 ER5 24 ER5 O39 O4 O 0 1 N N N 19.537 -22.337 -57.934 -3.376 -2.690 1.872 O39 ER5 25 ER5 N16 N2 N 0 1 N N N 16.699 -23.210 -55.432 -2.143 -0.586 1.613 N16 ER5 26 ER5 C18 C16 C 0 1 N N N 16.068 -24.534 -55.329 -3.074 0.428 1.101 C18 ER5 27 ER5 C19 C17 C 0 1 N N N 14.530 -24.475 -55.341 -4.239 -0.262 0.389 C19 ER5 28 ER5 C20 C18 C 0 1 N N N 13.689 -24.879 -56.554 -4.184 0.058 -1.107 C20 ER5 29 ER5 C21 C19 C 0 1 N N N 13.049 -26.266 -56.470 -5.533 0.621 -1.558 C21 ER5 30 ER5 C22 C20 C 0 1 N N N 13.935 -27.420 -56.929 -5.315 1.958 -2.270 C22 ER5 31 ER5 C23 C21 C 0 1 N N N 14.238 -27.368 -58.421 -6.199 3.029 -1.626 C23 ER5 32 ER5 C24 C22 C 0 1 N N N 15.284 -28.418 -58.797 -5.337 4.227 -1.226 C24 ER5 33 ER5 C25 C23 C 0 1 N N N 16.715 -27.897 -58.756 -5.570 4.553 0.251 C25 ER5 34 ER5 C26 C24 C 0 1 N N N 17.489 -28.332 -57.514 -4.227 4.597 0.982 C26 ER5 35 ER5 C27 C25 C 0 1 N N N 18.359 -27.204 -56.969 -4.276 3.669 2.197 C27 ER5 36 ER5 C28 C26 C 0 1 N N N 17.626 -26.434 -55.876 -3.095 2.698 2.145 C28 ER5 37 ER5 C29 C27 C 0 1 N N N 16.738 -25.343 -56.451 -3.611 1.262 2.266 C29 ER5 38 ER5 H1 H1 H 0 1 N N N 21.167 -25.786 -50.771 2.703 0.609 -0.109 H1 ER5 39 ER5 H2 H2 H 0 1 N N N 21.643 -25.028 -52.329 3.255 -0.772 -1.085 H2 ER5 40 ER5 H3 H3 H 0 1 N N N 19.520 -26.136 -53.314 4.112 0.789 -2.810 H3 ER5 41 ER5 H4 H4 H 0 1 N N N 20.909 -27.199 -52.903 3.560 2.171 -1.833 H4 ER5 42 ER5 H5 H5 H 0 1 N N N 20.898 -28.202 -50.487 5.998 -0.558 -2.103 H5 ER5 43 ER5 H6 H6 H 0 1 N N N 19.448 -29.440 -48.902 8.097 -0.639 -0.824 H6 ER5 44 ER5 H7 H7 H 0 1 N N N 16.667 -30.623 -47.310 9.882 1.797 2.680 H7 ER5 45 ER5 H8 H8 H 0 1 N N N 15.947 -27.877 -50.865 6.767 2.691 1.530 H8 ER5 46 ER5 H9 H9 H 0 1 N N N 17.400 -26.633 -52.435 4.679 2.760 0.231 H9 ER5 47 ER5 H10 H10 H 0 1 N N N 18.756 -19.488 -56.337 -0.584 -4.047 2.424 H10 ER5 48 ER5 H11 H11 H 0 1 N N N 20.259 -20.023 -56.684 -1.933 -4.889 2.966 H11 ER5 49 ER5 H12 H12 H 0 1 N N N 16.867 -23.054 -56.405 -1.576 -0.213 2.359 H12 ER5 50 ER5 H13 H13 H 0 1 N N N 16.371 -24.985 -54.373 -2.553 1.078 0.399 H13 ER5 51 ER5 H14 H14 H 0 1 N N N 14.265 -23.430 -55.124 -4.166 -1.340 0.533 H14 ER5 52 ER5 H15 H15 H 0 1 N N N 14.196 -25.118 -54.513 -5.182 0.097 0.803 H15 ER5 53 ER5 H16 H16 H 0 1 N N N 14.339 -24.857 -57.441 -3.402 0.795 -1.292 H16 ER5 54 ER5 H17 H17 H 0 1 N N N 12.884 -24.139 -56.671 -3.965 -0.852 -1.665 H17 ER5 55 ER5 H18 H18 H 0 1 N N N 12.145 -26.262 -57.096 -6.010 -0.081 -2.241 H18 ER5 56 ER5 H19 H19 H 0 1 N N N 12.769 -26.448 -55.422 -6.173 0.773 -0.688 H19 ER5 57 ER5 H20 H20 H 0 1 N N N 13.423 -28.368 -56.706 -4.269 2.250 -2.183 H20 ER5 58 ER5 H21 H21 H 0 1 N N N 14.884 -27.377 -56.375 -5.578 1.855 -3.323 H21 ER5 59 ER5 H22 H22 H 0 1 N N N 14.621 -26.369 -58.677 -6.958 3.349 -2.339 H22 ER5 60 ER5 H23 H23 H 0 1 N N N 13.313 -27.562 -58.984 -6.682 2.616 -0.741 H23 ER5 61 ER5 H24 H24 H 0 1 N N N 15.072 -28.770 -59.817 -4.285 3.988 -1.383 H24 ER5 62 ER5 H25 H25 H 0 1 N N N 15.200 -29.259 -58.093 -5.608 5.090 -1.835 H25 ER5 63 ER5 H26 H26 H 0 1 N N N 17.246 -28.269 -59.645 -6.063 5.521 0.336 H26 ER5 64 ER5 H27 H27 H 0 1 N N N 16.686 -26.798 -58.780 -6.201 3.784 0.697 H27 ER5 65 ER5 H28 H28 H 0 1 N N N 16.773 -28.638 -56.737 -3.435 4.271 0.307 H28 ER5 66 ER5 H29 H29 H 0 1 N N N 18.133 -29.185 -57.775 -4.026 5.617 1.311 H29 ER5 67 ER5 H30 H30 H 0 1 N N N 19.283 -27.631 -56.552 -4.219 4.263 3.110 H30 ER5 68 ER5 H31 H31 H 0 1 N N N 18.611 -26.515 -57.789 -5.210 3.107 2.187 H31 ER5 69 ER5 H32 H32 H 0 1 N N N 17.002 -27.136 -55.304 -2.569 2.816 1.198 H32 ER5 70 ER5 H33 H33 H 0 1 N N N 18.368 -25.973 -55.207 -2.414 2.910 2.969 H33 ER5 71 ER5 H34 H34 H 0 1 N N N 17.350 -24.667 -57.066 -4.700 1.264 2.240 H34 ER5 72 ER5 H35 H35 H 0 1 N N N 15.960 -25.804 -57.077 -3.270 0.832 3.208 H35 ER5 73 # 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 ER5 C24 C25 SING N N 1 ER5 C24 C23 SING N N 2 ER5 C25 C26 SING N N 3 ER5 C23 C22 SING N N 4 ER5 O39 S37 DOUB N N 5 ER5 C26 C27 SING N N 6 ER5 O38 S37 DOUB N N 7 ER5 S37 N40 SING N N 8 ER5 S37 C7 SING N N 9 ER5 C27 C28 SING N N 10 ER5 C22 C21 SING N N 11 ER5 C20 C21 SING N N 12 ER5 C20 C19 SING N N 13 ER5 C29 C28 SING N N 14 ER5 C29 C18 SING N N 15 ER5 C7 C12 DOUB Y N 16 ER5 C7 C8 SING Y N 17 ER5 N16 C18 SING N N 18 ER5 N16 C8 SING N N 19 ER5 F13 C12 SING N N 20 ER5 C19 C18 SING N N 21 ER5 C12 C11 SING Y N 22 ER5 C8 C9 DOUB Y N 23 ER5 C11 F14 SING N N 24 ER5 C11 C10 DOUB Y N 25 ER5 C9 C10 SING Y N 26 ER5 C9 F15 SING N N 27 ER5 C10 S30 SING N N 28 ER5 C32 C31 SING N N 29 ER5 C32 C33 SING N N 30 ER5 C31 S30 SING N N 31 ER5 C38 C33 DOUB Y N 32 ER5 C38 C37 SING Y N 33 ER5 C33 C34 SING Y N 34 ER5 C37 C36 DOUB Y N 35 ER5 C34 C35 DOUB Y N 36 ER5 C36 C35 SING Y N 37 ER5 C36 C39 SING N N 38 ER5 C39 O40 DOUB N N 39 ER5 C39 O41 SING N N 40 ER5 C31 H1 SING N N 41 ER5 C31 H2 SING N N 42 ER5 C32 H3 SING N N 43 ER5 C32 H4 SING N N 44 ER5 C34 H5 SING N N 45 ER5 C35 H6 SING N N 46 ER5 O41 H7 SING N N 47 ER5 C37 H8 SING N N 48 ER5 C38 H9 SING N N 49 ER5 N40 H10 SING N N 50 ER5 N40 H11 SING N N 51 ER5 N16 H12 SING N N 52 ER5 C18 H13 SING N N 53 ER5 C19 H14 SING N N 54 ER5 C19 H15 SING N N 55 ER5 C20 H16 SING N N 56 ER5 C20 H17 SING N N 57 ER5 C21 H18 SING N N 58 ER5 C21 H19 SING N N 59 ER5 C22 H20 SING N N 60 ER5 C22 H21 SING N N 61 ER5 C23 H22 SING N N 62 ER5 C23 H23 SING N N 63 ER5 C24 H24 SING N N 64 ER5 C24 H25 SING N N 65 ER5 C25 H26 SING N N 66 ER5 C25 H27 SING N N 67 ER5 C26 H28 SING N N 68 ER5 C26 H29 SING N N 69 ER5 C27 H30 SING N N 70 ER5 C27 H31 SING N N 71 ER5 C28 H32 SING N N 72 ER5 C28 H33 SING N N 73 ER5 C29 H34 SING N N 74 ER5 C29 H35 SING N N 75 # 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 ER5 InChI InChI 1.03 "InChI=1S/C27H35F3N2O4S2/c28-21-22(29)26(38(31,35)36)24(32-20-10-8-6-4-2-1-3-5-7-9-11-20)23(30)25(21)37-17-16-18-12-14-19(15-13-18)27(33)34/h12-15,20,32H,1-11,16-17H2,(H,33,34)(H2,31,35,36)" ER5 InChIKey InChI 1.03 BMKRNBDPIOXDOC-UHFFFAOYSA-N ER5 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCCCCCC3" ER5 SMILES CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCCCCCC3" ER5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCCCCCC3)F)C(=O)O" ER5 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCCCCCC3)F)C(=O)O" # 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 ER5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic 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 ER5 "Create component" 2018-04-11 RCSB ER5 "Initial release" 2018-07-04 RCSB #