data_GX8 # _chem_comp.id GX8 _chem_comp.name "2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H30 N2 O11 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-15 _chem_comp.pdbx_modified_date 2019-10-25 _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 670.707 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GX8 _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 6HWS _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 GX8 C10 C1 C 0 1 Y N N -17.100 5.967 13.535 1.201 0.263 -0.022 C10 GX8 1 GX8 C11 C2 C 0 1 Y N N -16.038 6.558 14.183 1.236 -1.102 -0.273 C11 GX8 2 GX8 C14 C3 C 0 1 Y N N -15.989 9.513 13.124 4.738 -0.256 -0.340 C14 GX8 3 GX8 C15 C4 C 0 1 Y N N -14.932 10.400 13.252 5.879 -0.999 -0.099 C15 GX8 4 GX8 C16 C5 C 0 1 Y N N -14.144 10.667 12.142 6.807 -0.562 0.826 C16 GX8 5 GX8 C17 C6 C 0 1 Y N N -14.400 10.049 10.926 6.594 0.624 1.514 C17 GX8 6 GX8 C19 C7 C 0 1 N N N -12.531 11.144 10.048 7.220 2.286 3.094 C19 GX8 7 GX8 C20 C8 C 0 1 Y N N -15.451 9.151 10.815 5.449 1.368 1.270 C20 GX8 8 GX8 C21 C9 C 0 1 Y N N -16.235 8.876 11.916 4.526 0.929 0.340 C21 GX8 9 GX8 C24 C10 C 0 1 N N N -15.434 7.509 16.351 2.671 -3.121 -0.415 C24 GX8 10 GX8 C25 C11 C 0 1 N N N -16.158 7.790 17.663 2.030 -3.966 -1.486 C25 GX8 11 GX8 C28 C12 C 0 1 Y N N -14.733 6.218 13.864 0.090 -1.869 -0.105 C28 GX8 12 GX8 C29 C13 C 0 1 Y N N -14.518 5.249 12.914 -1.086 -1.272 0.315 C29 GX8 13 GX8 C31 C14 C 0 1 N N N -12.156 5.458 13.204 -2.076 -3.435 0.310 C31 GX8 14 GX8 C32 C15 C 0 1 Y N N -10.897 4.838 12.571 -3.433 -4.083 0.417 C32 GX8 15 GX8 C33 C16 C 0 1 Y N N -9.821 5.633 12.207 -4.252 -4.159 -0.695 C33 GX8 16 GX8 C34 C17 C 0 1 Y N N -8.698 5.047 11.638 -5.496 -4.753 -0.597 C34 GX8 17 GX8 C35 C18 C 0 1 Y N N -8.655 3.672 11.431 -5.922 -5.271 0.613 C35 GX8 18 GX8 C36 C19 C 0 1 Y N N -9.733 2.878 11.792 -5.102 -5.194 1.724 C36 GX8 19 GX8 C04 C20 C 0 1 N N N -14.743 2.352 11.502 -2.564 0.880 2.430 C04 GX8 20 GX8 C05 C21 C 0 1 N N N -15.735 1.639 12.385 -1.913 2.155 2.903 C05 GX8 21 GX8 C08 C22 C 0 1 Y N N -15.572 4.630 12.298 -1.118 0.097 0.567 C08 GX8 22 GX8 C09 C23 C 0 1 Y N N -16.874 4.992 12.587 0.028 0.859 0.403 C09 GX8 23 GX8 C37 C24 C 0 1 Y N N -10.851 3.467 12.364 -3.856 -4.606 1.624 C37 GX8 24 GX8 C38 C25 C 0 1 Y N N -13.531 4.986 9.441 -2.942 2.836 -0.623 C38 GX8 25 GX8 C39 C26 C 0 1 Y N N -12.515 4.121 9.053 -3.328 3.937 0.119 C39 GX8 26 GX8 C40 C27 C 0 1 Y N N -11.226 4.623 8.866 -2.948 5.205 -0.276 C40 GX8 27 GX8 C41 C28 C 0 1 Y N N -10.975 5.972 9.079 -2.178 5.373 -1.418 C41 GX8 28 GX8 C43 C29 C 0 1 N N N -8.826 5.711 8.129 -1.106 6.727 -3.052 C43 GX8 29 GX8 C44 C30 C 0 1 Y N N -11.997 6.818 9.475 -1.792 4.266 -2.160 C44 GX8 30 GX8 C45 C31 C 0 1 Y N N -13.282 6.332 9.655 -2.175 3.000 -1.761 C45 GX8 31 GX8 N03 N1 N 0 1 N N N -15.218 3.693 11.275 -2.308 0.704 0.998 N03 GX8 32 GX8 N12 N2 N 0 1 N N N -16.195 7.638 15.125 2.426 -1.705 -0.698 N12 GX8 33 GX8 O01 O1 O 0 1 N N N -15.504 3.383 8.662 -4.649 1.369 0.591 O01 GX8 34 GX8 O06 O2 O 0 1 N N N -15.269 0.875 13.244 -2.016 2.523 4.189 O06 GX8 35 GX8 O07 O3 O 0 1 N N N -16.972 1.820 12.231 -1.299 2.845 2.124 O07 GX8 36 GX8 O18 O4 O 0 1 N N N -13.616 10.316 9.797 7.505 1.056 2.424 O18 GX8 37 GX8 O22 O5 O 0 1 N N N -17.029 10.143 15.540 2.886 0.342 -1.998 O22 GX8 38 GX8 O23 O6 O 0 1 N N N -18.444 8.952 14.185 4.240 -1.727 -2.371 O23 GX8 39 GX8 O26 O7 O 0 1 N N N -15.430 8.066 18.645 2.126 -5.303 -1.433 O26 GX8 40 GX8 O27 O8 O 0 1 N N N -17.420 7.737 17.765 1.430 -3.438 -2.393 O27 GX8 41 GX8 O30 O9 O 0 1 N N N -13.233 4.843 12.557 -2.209 -2.022 0.480 O30 GX8 42 GX8 O42 O10 O 0 1 N N N -9.683 6.501 8.906 -1.803 6.619 -1.809 O42 GX8 43 GX8 O46 O11 O 0 1 N N N -16.141 5.445 9.522 -3.276 0.379 -1.249 O46 GX8 44 GX8 S02 S1 S 0 1 N N N -15.210 4.360 9.699 -3.424 1.219 -0.112 S02 GX8 45 GX8 S13 S2 S 0 1 N N N -17.016 9.085 14.552 3.556 -0.817 -1.520 S13 GX8 46 GX8 H1 H1 H 0 1 N N N -18.110 6.268 13.770 2.092 0.859 -0.153 H1 GX8 47 GX8 H2 H2 H 0 1 N N N -14.725 10.875 14.200 6.044 -1.923 -0.634 H2 GX8 48 GX8 H3 H3 H 0 1 N N N -13.323 11.363 12.225 7.698 -1.143 1.014 H3 GX8 49 GX8 H4 H4 H 0 1 N N N -11.969 11.305 9.116 7.136 3.088 2.361 H4 GX8 50 GX8 H5 H5 H 0 1 N N N -12.889 12.111 10.432 6.282 2.193 3.641 H5 GX8 51 GX8 H6 H6 H 0 1 N N N -11.876 10.673 10.795 8.026 2.515 3.792 H6 GX8 52 GX8 H7 H7 H 0 1 N N N -15.655 8.669 9.870 5.280 2.291 1.804 H7 GX8 53 GX8 H8 H8 H 0 1 N N N -17.042 8.163 11.838 3.634 1.508 0.150 H8 GX8 54 GX8 H9 H9 H 0 1 N N N -15.057 6.477 16.397 2.243 -3.377 0.554 H9 GX8 55 GX8 H10 H10 H 0 1 N N N -14.586 8.207 16.287 3.744 -3.308 -0.398 H10 GX8 56 GX8 H11 H11 H 0 1 N N N -13.902 6.705 14.352 0.118 -2.931 -0.301 H11 GX8 57 GX8 H12 H12 H 0 1 N N N -12.176 6.545 13.038 -1.421 -3.834 1.084 H12 GX8 58 GX8 H13 H13 H 0 1 N N N -12.186 5.252 14.284 -1.650 -3.644 -0.671 H13 GX8 59 GX8 H14 H14 H 0 1 N N N -9.856 6.701 12.365 -3.919 -3.754 -1.639 H14 GX8 60 GX8 H15 H15 H 0 1 N N N -7.855 5.661 11.355 -6.136 -4.813 -1.465 H15 GX8 61 GX8 H16 H16 H 0 1 N N N -7.779 3.222 10.988 -6.894 -5.734 0.689 H16 GX8 62 GX8 H17 H17 H 0 1 N N N -9.702 1.811 11.629 -5.435 -5.598 2.668 H17 GX8 63 GX8 H18 H18 H 0 1 N N N -14.652 1.823 10.542 -2.150 0.035 2.980 H18 GX8 64 GX8 H19 H19 H 0 1 N N N -13.761 2.384 11.997 -3.638 0.935 2.603 H19 GX8 65 GX8 H20 H20 H 0 1 N N N -17.701 4.519 12.078 0.003 1.921 0.599 H20 GX8 66 GX8 H21 H21 H 0 1 N N N -11.692 2.853 12.650 -3.216 -4.546 2.492 H21 GX8 67 GX8 H22 H22 H 0 1 N N N -12.720 3.072 8.898 -3.927 3.806 1.008 H22 GX8 68 GX8 H23 H23 H 0 1 N N N -10.427 3.965 8.557 -3.250 6.065 0.303 H23 GX8 69 GX8 H24 H24 H 0 1 N N N -7.845 6.202 8.050 -0.228 6.080 -3.033 H24 GX8 70 GX8 H25 H25 H 0 1 N N N -8.705 4.726 8.603 -1.764 6.422 -3.865 H25 GX8 71 GX8 H26 H26 H 0 1 N N N -9.255 5.584 7.124 -0.793 7.760 -3.204 H26 GX8 72 GX8 H27 H27 H 0 1 N N N -11.791 7.864 9.645 -1.193 4.394 -3.049 H27 GX8 73 GX8 H28 H28 H 0 1 N N N -14.079 6.994 9.958 -1.871 2.138 -2.336 H28 GX8 74 GX8 H29 H29 H 0 1 N N N -15.979 0.477 13.733 -1.582 3.349 4.445 H29 GX8 75 GX8 H30 H30 H 0 1 N N N -15.973 8.213 19.411 1.699 -5.803 -2.142 H30 GX8 76 # # 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 GX8 C43 O42 SING N N 1 GX8 O01 S02 DOUB N N 2 GX8 C40 C39 DOUB Y N 3 GX8 C40 C41 SING Y N 4 GX8 O42 C41 SING N N 5 GX8 C39 C38 SING Y N 6 GX8 C41 C44 DOUB Y N 7 GX8 C38 C45 DOUB Y N 8 GX8 C38 S02 SING N N 9 GX8 C44 C45 SING Y N 10 GX8 O46 S02 DOUB N N 11 GX8 S02 N03 SING N N 12 GX8 O18 C19 SING N N 13 GX8 O18 C17 SING N N 14 GX8 C20 C17 DOUB Y N 15 GX8 C20 C21 SING Y N 16 GX8 C17 C16 SING Y N 17 GX8 N03 C04 SING N N 18 GX8 N03 C08 SING N N 19 GX8 C35 C34 DOUB Y N 20 GX8 C35 C36 SING Y N 21 GX8 C04 C05 SING N N 22 GX8 C34 C33 SING Y N 23 GX8 C36 C37 DOUB Y N 24 GX8 C21 C14 DOUB Y N 25 GX8 C16 C15 DOUB Y N 26 GX8 C33 C32 DOUB Y N 27 GX8 O07 C05 DOUB N N 28 GX8 C08 C09 DOUB Y N 29 GX8 C08 C29 SING Y N 30 GX8 C37 C32 SING Y N 31 GX8 C05 O06 SING N N 32 GX8 O30 C29 SING N N 33 GX8 O30 C31 SING N N 34 GX8 C32 C31 SING N N 35 GX8 C09 C10 SING Y N 36 GX8 C29 C28 DOUB Y N 37 GX8 C14 C15 SING Y N 38 GX8 C14 S13 SING N N 39 GX8 C10 C11 DOUB Y N 40 GX8 C28 C11 SING Y N 41 GX8 C11 N12 SING N N 42 GX8 O23 S13 DOUB N N 43 GX8 S13 N12 SING N N 44 GX8 S13 O22 DOUB N N 45 GX8 N12 C24 SING N N 46 GX8 C24 C25 SING N N 47 GX8 C25 O27 DOUB N N 48 GX8 C25 O26 SING N N 49 GX8 C10 H1 SING N N 50 GX8 C15 H2 SING N N 51 GX8 C16 H3 SING N N 52 GX8 C19 H4 SING N N 53 GX8 C19 H5 SING N N 54 GX8 C19 H6 SING N N 55 GX8 C20 H7 SING N N 56 GX8 C21 H8 SING N N 57 GX8 C24 H9 SING N N 58 GX8 C24 H10 SING N N 59 GX8 C28 H11 SING N N 60 GX8 C31 H12 SING N N 61 GX8 C31 H13 SING N N 62 GX8 C33 H14 SING N N 63 GX8 C34 H15 SING N N 64 GX8 C35 H16 SING N N 65 GX8 C36 H17 SING N N 66 GX8 C04 H18 SING N N 67 GX8 C04 H19 SING N N 68 GX8 C09 H20 SING N N 69 GX8 C37 H21 SING N N 70 GX8 C39 H22 SING N N 71 GX8 C40 H23 SING N N 72 GX8 C43 H24 SING N N 73 GX8 C43 H25 SING N N 74 GX8 C43 H26 SING N N 75 GX8 C44 H27 SING N N 76 GX8 C45 H28 SING N N 77 GX8 O06 H29 SING N N 78 GX8 O26 H30 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 GX8 InChI InChI 1.03 "InChI=1S/C31H30N2O11S2/c1-42-24-9-13-26(14-10-24)45(38,39)32(19-30(34)35)23-8-17-28(29(18-23)44-21-22-6-4-3-5-7-22)33(20-31(36)37)46(40,41)27-15-11-25(43-2)12-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)" GX8 InChIKey InChI 1.03 WLXLBNHWWYEQCG-UHFFFAOYSA-N GX8 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c(OCc4ccccc4)c2" GX8 SMILES CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c(OCc4ccccc4)c2" GX8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2ccc(c(c2)OCc3ccccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC" GX8 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2ccc(c(c2)OCc3ccccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC" # _pdbx_chem_comp_identifier.comp_id GX8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic 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 GX8 "Create component" 2018-10-15 RCSB GX8 "Initial release" 2019-10-30 RCSB ##