data_57G # _chem_comp.id 57G _chem_comp.name "N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-06 _chem_comp.pdbx_modified_date 2016-01-15 _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 437.510 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 57G _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 5D3H _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 57G C11 C1 C 0 1 Y N N 2.867 55.551 23.107 0.976 -1.848 0.076 C11 57G 1 57G C12 C2 C 0 1 Y N N 2.365 54.608 22.187 1.726 -0.703 -0.152 C12 57G 2 57G C7 C3 C 0 1 Y N N 5.113 58.028 21.354 -2.543 -0.616 0.132 C7 57G 3 57G C1 C4 C 0 1 N N N 4.480 59.664 24.437 -3.026 1.421 -2.493 C1 57G 4 57G C2 C5 C 0 1 N N N 3.864 59.752 23.044 -2.950 1.656 -0.984 C2 57G 5 57G C3 C6 C 0 1 Y N N 4.864 59.376 21.966 -3.362 0.401 -0.258 C3 57G 6 57G C4 C7 C 0 1 Y N N 5.772 60.200 21.306 -4.673 0.054 0.147 C4 57G 7 57G C5 C8 C 0 1 Y N N 6.539 59.373 20.329 -4.590 -1.179 0.776 C5 57G 8 57G C8 C9 C 0 1 N N N 4.379 56.764 21.674 -1.092 -0.680 -0.082 C8 57G 9 57G C24 C10 C 0 1 N N N 3.022 51.450 20.667 5.903 0.669 1.241 C24 57G 10 57G C25 C11 C 0 1 N N N 3.203 50.275 19.738 6.996 1.674 0.873 C25 57G 11 57G C27 C12 C 0 1 N N N 5.953 61.674 21.528 -5.889 0.848 -0.059 C27 57G 12 57G O28 O1 O 0 1 N N N 5.293 62.291 22.346 -6.597 0.633 -1.020 O28 57G 13 57G C29 C13 C 0 1 N N N 6.988 62.353 20.683 -6.257 1.930 0.923 C29 57G 14 57G C15 C14 C 0 1 Y N N 1.497 54.558 24.837 2.945 -3.192 -0.235 C15 57G 15 57G C14 C15 C 0 1 Y N N 1.007 53.629 23.918 3.686 -2.047 -0.462 C14 57G 16 57G C16 C16 C 0 1 Y N N 2.417 55.519 24.428 1.590 -3.098 0.034 C16 57G 17 57G C13 C17 C 0 1 Y N N 1.430 53.629 22.584 3.078 -0.806 -0.420 C13 57G 18 57G C26 C18 C 0 1 N N N 7.639 59.716 19.354 -5.742 -1.943 1.375 C26 57G 19 57G C23 C19 C 0 1 N N N 2.485 50.184 23.450 4.301 3.521 1.299 C23 57G 20 57G C22 C20 C 0 1 N N N 1.541 50.156 22.280 3.827 2.091 1.569 C22 57G 21 57G N6 N1 N 0 1 Y N N 6.069 58.122 20.423 -3.307 -1.571 0.768 N6 57G 22 57G N10 N2 N 0 1 N N N 3.792 56.529 22.848 -0.393 -1.747 0.354 N10 57G 23 57G N21 N3 N 0 1 N N N 1.807 51.346 21.481 4.609 1.156 0.757 N21 57G 24 57G O9 O2 O 0 1 N N N 4.295 55.969 20.753 -0.520 0.229 -0.654 O9 57G 25 57G O19 O3 O 0 1 N N N -0.480 52.047 21.887 5.160 0.245 -1.470 O19 57G 26 57G O20 O4 O 0 1 N N N 0.732 53.111 20.234 3.115 1.646 -1.146 O20 57G 27 57G O17 O5 O 0 1 N N N 2.882 56.449 25.313 0.860 -4.223 0.257 O17 57G 28 57G S18 S1 S 0 1 N N N 0.850 52.529 21.532 4.029 0.649 -0.710 S18 57G 29 57G O1 O6 O 0 1 N N N 6.930 63.770 20.688 -7.531 2.476 0.573 O1 57G 30 57G H1 H1 H 0 1 N N N 2.702 54.636 21.161 1.254 0.267 -0.120 H1 57G 31 57G H2 H2 H 0 1 N N N 3.728 59.943 25.189 -4.048 1.160 -2.769 H2 57G 32 57G H3 H3 H 0 1 N N N 4.820 58.635 24.623 -2.729 2.328 -3.018 H3 57G 33 57G H4 H4 H 0 1 N N N 5.337 60.351 24.503 -2.357 0.606 -2.769 H4 57G 34 57G H5 H5 H 0 1 N N N 3.522 60.783 22.870 -1.928 1.916 -0.708 H5 57G 35 57G H6 H6 H 0 1 N N N 3.006 59.066 22.989 -3.619 2.471 -0.708 H6 57G 36 57G H7 H7 H 0 1 N N N 3.892 51.505 21.338 6.124 -0.294 0.780 H7 57G 37 57G H8 H8 H 0 1 N N N 2.965 52.369 20.065 5.865 0.553 2.324 H8 57G 38 57G H9 H9 H 0 1 N N N 4.126 50.407 19.155 7.959 1.311 1.233 H9 57G 39 57G H10 H10 H 0 1 N N N 3.271 49.349 20.327 7.034 1.789 -0.211 H10 57G 40 57G H11 H11 H 0 1 N N N 2.344 50.213 19.054 6.775 2.636 1.333 H11 57G 41 57G H12 H12 H 0 1 N N N 6.860 62.010 19.646 -6.306 1.508 1.927 H12 57G 42 57G H13 H13 H 0 1 N N N 7.980 62.051 21.050 -5.504 2.717 0.895 H13 57G 43 57G H14 H14 H 0 1 N N N 1.163 54.531 25.864 3.423 -4.160 -0.269 H14 57G 44 57G H15 H15 H 0 1 N N N 0.286 52.894 24.243 4.743 -2.122 -0.673 H15 57G 45 57G H16 H16 H 0 1 N N N 7.197 60.008 18.390 -5.925 -1.587 2.389 H16 57G 46 57G H17 H17 H 0 1 N N N 8.234 60.551 19.752 -6.635 -1.789 0.769 H17 57G 47 57G H18 H18 H 0 1 N N N 8.287 58.839 19.210 -5.499 -3.005 1.402 H18 57G 48 57G H19 H19 H 0 1 N N N 2.315 49.299 24.080 4.164 3.755 0.243 H19 57G 49 57G H20 H20 H 0 1 N N N 3.522 50.180 23.084 3.719 4.216 1.904 H20 57G 50 57G H21 H21 H 0 1 N N N 2.308 51.094 24.042 5.356 3.609 1.558 H21 57G 51 57G H22 H22 H 0 1 N N N 0.500 50.166 22.636 3.963 1.857 2.625 H22 57G 52 57G H23 H23 H 0 1 N N N 1.714 49.252 21.678 2.772 2.003 1.311 H23 57G 53 57G H24 H24 H 0 1 N N N 6.392 57.356 19.868 -2.971 -2.399 1.144 H24 57G 54 57G H25 H25 H 0 1 N N N 4.051 57.122 23.611 -0.838 -2.444 0.861 H25 57G 55 57G H26 H26 H 0 1 N N N 2.489 56.300 26.165 0.472 -4.606 -0.542 H26 57G 56 57G H27 H27 H 0 1 N N N 6.278 64.058 21.316 -7.832 3.180 1.164 H27 57G 57 # 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 57G C26 C5 SING N N 1 57G C25 C24 SING N N 2 57G O20 S18 DOUB N N 3 57G C5 N6 SING Y N 4 57G C5 C4 DOUB Y N 5 57G N6 C7 SING Y N 6 57G C24 N21 SING N N 7 57G C29 O1 SING N N 8 57G C29 C27 SING N N 9 57G O9 C8 DOUB N N 10 57G C4 C27 SING N N 11 57G C4 C3 SING Y N 12 57G C7 C8 SING N N 13 57G C7 C3 DOUB Y N 14 57G N21 S18 SING N N 15 57G N21 C22 SING N N 16 57G C27 O28 DOUB N N 17 57G S18 O19 DOUB N N 18 57G S18 C13 SING N N 19 57G C8 N10 SING N N 20 57G C3 C2 SING N N 21 57G C12 C13 DOUB Y N 22 57G C12 C11 SING Y N 23 57G C22 C23 SING N N 24 57G C13 C14 SING Y N 25 57G N10 C11 SING N N 26 57G C2 C1 SING N N 27 57G C11 C16 DOUB Y N 28 57G C14 C15 DOUB Y N 29 57G C16 C15 SING Y N 30 57G C16 O17 SING N N 31 57G C12 H1 SING N N 32 57G C1 H2 SING N N 33 57G C1 H3 SING N N 34 57G C1 H4 SING N N 35 57G C2 H5 SING N N 36 57G C2 H6 SING N N 37 57G C24 H7 SING N N 38 57G C24 H8 SING N N 39 57G C25 H9 SING N N 40 57G C25 H10 SING N N 41 57G C25 H11 SING N N 42 57G C29 H12 SING N N 43 57G C29 H13 SING N N 44 57G C15 H14 SING N N 45 57G C14 H15 SING N N 46 57G C26 H16 SING N N 47 57G C26 H17 SING N N 48 57G C26 H18 SING N N 49 57G C23 H19 SING N N 50 57G C23 H20 SING N N 51 57G C23 H21 SING N N 52 57G C22 H22 SING N N 53 57G C22 H23 SING N N 54 57G N6 H24 SING N N 55 57G N10 H25 SING N N 56 57G O17 H26 SING N N 57 57G O1 H27 SING N N 58 # 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 57G SMILES ACDLabs 12.01 "c1(c(ccc(c1)S(N(CC)CC)(=O)=O)O)NC(c2c(CC)c(C(=O)CO)c(n2)C)=O" 57G InChI InChI 1.03 "InChI=1S/C20H27N3O6S/c1-5-14-18(17(26)11-24)12(4)21-19(14)20(27)22-15-10-13(8-9-16(15)25)30(28,29)23(6-2)7-3/h8-10,21,24-25H,5-7,11H2,1-4H3,(H,22,27)" 57G InChIKey InChI 1.03 ZRRMTUAVTCNCOA-UHFFFAOYSA-N 57G SMILES_CANONICAL CACTVS 3.385 "CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(=O)CO)c2CC)c1" 57G SMILES CACTVS 3.385 "CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(=O)CO)c2CC)c1" 57G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)CO" 57G SMILES "OpenEye OEToolkits" 1.9.2 "CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)CO" # 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 57G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide" 57G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-ethyl-5-methyl-4-(2-oxidanylethanoyl)-1H-pyrrole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 57G "Create component" 2015-08-06 EBI 57G "Initial release" 2016-01-20 RCSB #