data_4GB # _chem_comp.id 4GB _chem_comp.name "N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 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 2015-03-17 _chem_comp.pdbx_modified_date 2016-10-07 _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 386.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4GB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4YQU _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 4GB O3 O1 O 0 1 N N N 15.648 -8.569 0.758 -2.218 -1.562 -1.606 O3 4GB 1 4GB S2 S1 S 0 1 N N N 16.217 -9.652 1.504 -2.113 -0.289 -0.982 S2 4GB 2 4GB O2 O2 O 0 1 N N N 15.578 -10.101 2.697 -2.315 0.935 -1.675 O2 4GB 3 4GB N2 N1 N 0 1 N N N 16.289 -10.928 0.488 -3.187 -0.295 0.278 N2 4GB 4 4GB C13 C1 C 0 1 N N N 15.795 -10.710 -0.886 -3.607 -1.532 0.872 C13 4GB 5 4GB C12 C2 C 0 1 N N N 16.167 -11.731 -1.946 -4.845 -2.208 0.233 C12 4GB 6 4GB C11 C3 C 0 1 N N N 15.584 -13.127 -1.737 -5.917 -1.143 -0.110 C11 4GB 7 4GB C10 C4 C 0 1 N N N 16.221 -13.996 -0.655 -5.989 -0.095 0.963 C10 4GB 8 4GB C9 C5 C 0 1 N N N 16.156 -13.474 0.775 -5.144 1.067 0.451 C9 4GB 9 4GB C8 C6 C 0 1 N N N 16.900 -12.169 1.006 -3.732 0.994 0.823 C8 4GB 10 4GB C7 C7 C 0 1 Y N N 17.884 -9.232 1.894 -0.495 -0.207 -0.289 C7 4GB 11 4GB C6 C8 C 0 1 Y N N 18.609 -8.456 1.004 0.089 1.022 -0.046 C6 4GB 12 4GB C14 C9 C 0 1 Y N N 18.491 -9.780 3.021 0.184 -1.371 0.015 C14 4GB 13 4GB C15 C10 C 0 1 Y N N 19.851 -9.597 3.225 1.454 -1.313 0.561 C15 4GB 14 4GB C16 C11 C 0 1 Y N N 20.596 -8.836 2.322 2.048 -0.086 0.802 C16 4GB 15 4GB O4 O3 O 0 1 N N N 21.946 -8.609 2.404 3.297 -0.027 1.338 O4 4GB 16 4GB C17 C12 C 0 1 N N N 22.629 -9.025 3.591 3.938 -1.271 1.627 C17 4GB 17 4GB C5 C13 C 0 1 Y N N 19.964 -8.232 1.213 1.362 1.089 0.500 C5 4GB 18 4GB N1 N2 N 0 1 N N N 20.720 -7.324 0.437 1.957 2.333 0.747 N1 4GB 19 4GB C4 C14 C 0 1 N N N 20.506 -6.934 -0.832 1.721 3.369 -0.082 C4 4GB 20 4GB O1 O4 O 0 1 N N N 19.673 -7.447 -1.582 0.933 3.247 -0.996 O1 4GB 21 4GB C3 C15 C 0 1 N N N 21.393 -5.796 -1.290 2.438 4.678 0.125 C3 4GB 22 4GB H1 H1 H 0 1 N N N 16.179 -9.735 -1.221 -2.774 -2.233 0.822 H1 4GB 23 4GB H2 H2 H 0 1 N N N 14.697 -10.674 -0.837 -3.829 -1.346 1.923 H2 4GB 24 4GB H3 H3 H 0 1 N N N 17.263 -11.819 -1.964 -4.545 -2.724 -0.679 H3 4GB 25 4GB H4 H4 H 0 1 N N N 15.814 -11.357 -2.918 -5.265 -2.930 0.933 H4 4GB 26 4GB H5 H5 H 0 1 N N N 14.521 -13.006 -1.481 -5.661 -0.669 -1.058 H5 4GB 27 4GB H6 H6 H 0 1 N N N 15.672 -13.668 -2.690 -6.888 -1.629 -0.203 H6 4GB 28 4GB H7 H7 H 0 1 N N N 15.718 -14.974 -0.675 -7.021 0.224 1.110 H7 4GB 29 4GB H8 H8 H 0 1 N N N 17.282 -14.124 -0.914 -5.575 -0.480 1.895 H8 4GB 30 4GB H9 H9 H 0 1 N N N 15.099 -13.317 1.035 -5.215 1.094 -0.636 H9 4GB 31 4GB H10 H10 H 0 1 N N N 16.588 -14.237 1.439 -5.558 1.995 0.845 H10 4GB 32 4GB H11 H11 H 0 1 N N N 17.890 -12.268 0.537 -3.638 1.005 1.909 H11 4GB 33 4GB H12 H12 H 0 1 N N N 17.020 -12.047 2.093 -3.188 1.836 0.395 H12 4GB 34 4GB H13 H13 H 0 1 N N N 18.119 -8.024 0.144 -0.446 1.931 -0.282 H13 4GB 35 4GB H14 H14 H 0 1 N N N 17.906 -10.344 3.732 -0.278 -2.329 -0.172 H14 4GB 36 4GB H15 H15 H 0 1 N N N 20.333 -10.043 4.082 1.982 -2.225 0.798 H15 4GB 37 4GB H16 H16 H 0 1 N N N 22.800 -10.087 3.819 4.792 -1.096 2.281 H16 4GB 38 4GB H17 H17 H 0 1 N N N 23.430 -8.420 4.041 3.232 -1.937 2.122 H17 4GB 39 4GB H19 H19 H 0 1 N N N 21.515 -6.920 0.889 2.537 2.449 1.515 H19 4GB 40 4GB H20 H20 H 0 1 N N N 21.160 -5.546 -2.336 3.371 4.675 -0.439 H20 4GB 41 4GB H21 H21 H 0 1 N N N 21.217 -4.915 -0.655 1.807 5.497 -0.221 H21 4GB 42 4GB H22 H22 H 0 1 N N N 22.448 -6.099 -1.212 2.655 4.810 1.185 H22 4GB 43 4GB S1 S2 S 0 1 N Y N ? ? ? 4.506 -2.032 0.081 S1 4GB 44 4GB C2 C16 C 0 1 N Y N ? ? ? 5.964 -1.041 -0.349 C2 4GB 45 4GB C18 C18 C 0 1 N Y N ? ? ? 6.570 -1.566 -1.653 C18 4GB 46 4GB H18 H18 H 0 1 N N N ? ? ? 5.670 0.000 -0.479 H18 4GB 47 4GB H23 H23 H 0 1 N N N ? ? ? 6.702 -1.114 0.449 H23 4GB 48 4GB H24 H24 H 0 1 N N N ? ? ? 5.832 -1.493 -2.452 H24 4GB 49 4GB H25 H25 H 0 1 N N N ? ? ? 7.445 -0.971 -1.912 H25 4GB 50 4GB H26 H26 H 0 1 N N N ? ? ? 6.863 -2.608 -1.524 H26 4GB 51 # 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 4GB C12 C11 SING N N 1 4GB C12 C13 SING N N 2 4GB C11 C10 SING N N 3 4GB O1 C4 DOUB N N 4 4GB C3 C4 SING N N 5 4GB C13 N2 SING N N 6 4GB C4 N1 SING N N 7 4GB C10 C9 SING N N 8 4GB N1 C5 SING N N 9 4GB N2 C8 SING N N 10 4GB N2 S2 SING N N 11 4GB O3 S2 DOUB N N 12 4GB C9 C8 SING N N 13 4GB C6 C5 DOUB Y N 14 4GB C6 C7 SING Y N 15 4GB C5 C16 SING Y N 16 4GB S2 C7 SING N N 17 4GB S2 O2 DOUB N N 18 4GB C7 C14 DOUB Y N 19 4GB C16 O4 SING N N 20 4GB C16 C15 DOUB Y N 21 4GB O4 C17 SING N N 22 4GB C14 C15 SING Y N 23 4GB C13 H1 SING N N 24 4GB C13 H2 SING N N 25 4GB C12 H3 SING N N 26 4GB C12 H4 SING N N 27 4GB C11 H5 SING N N 28 4GB C11 H6 SING N N 29 4GB C10 H7 SING N N 30 4GB C10 H8 SING N N 31 4GB C9 H9 SING N N 32 4GB C9 H10 SING N N 33 4GB C8 H11 SING N N 34 4GB C8 H12 SING N N 35 4GB C6 H13 SING N N 36 4GB C14 H14 SING N N 37 4GB C15 H15 SING N N 38 4GB C17 H16 SING N N 39 4GB C17 H17 SING N N 40 4GB N1 H19 SING N N 41 4GB C3 H20 SING N N 42 4GB C3 H21 SING N N 43 4GB C3 H22 SING N N 44 4GB C17 S1 SING N N 45 4GB S1 C2 SING N N 46 4GB C2 C18 SING N N 47 4GB C2 H18 SING N N 48 4GB C2 H23 SING N N 49 4GB C18 H24 SING N N 50 4GB C18 H25 SING N N 51 4GB C18 H26 SING N N 52 # 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 4GB SMILES ACDLabs 12.01 "O=S(c1ccc(OCSCC)c(c1)NC(=O)C)(=O)N2CCCCCC2" 4GB InChI InChI 1.03 "InChI=1S/C17H26N2O4S2/c1-3-24-13-23-17-9-8-15(12-16(17)18-14(2)20)25(21,22)19-10-6-4-5-7-11-19/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,18,20)" 4GB InChIKey InChI 1.03 AIEGOEOVERPZDG-UHFFFAOYSA-N 4GB SMILES_CANONICAL CACTVS 3.385 "CCSCOc1ccc(cc1NC(C)=O)[S](=O)(=O)N2CCCCCC2" 4GB SMILES CACTVS 3.385 "CCSCOc1ccc(cc1NC(C)=O)[S](=O)(=O)N2CCCCCC2" 4GB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCSCOc1ccc(cc1NC(=O)C)S(=O)(=O)N2CCCCCC2" 4GB SMILES "OpenEye OEToolkits" 1.9.2 "CCSCOc1ccc(cc1NC(=O)C)S(=O)(=O)N2CCCCCC2" # 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 4GB "SYSTEMATIC NAME" ACDLabs 12.01 "N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide" 4GB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-(azepan-1-ylsulfonyl)-2-(ethylsulfanylmethoxy)phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4GB "Create component" 2015-03-17 RCSB 4GB "Initial release" 2016-10-12 RCSB #