data_F4T # _chem_comp.id F4T _chem_comp.name "methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-31 _chem_comp.pdbx_modified_date 2018-09-21 _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 418.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F4T _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 6GNH _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 F4T OAE O1 O 0 1 N N N 26.572 8.406 12.555 -1.607 0.043 2.698 OAE F4T 1 F4T SBC S1 S 0 1 N N N 28.014 8.140 12.606 -0.586 -0.866 2.312 SBC F4T 2 F4T OAD O2 O 0 1 N N N 28.835 9.173 11.949 0.000 -1.802 3.207 OAD F4T 3 F4T CAY C1 C 0 1 Y N N 28.171 6.589 12.037 -1.234 -1.802 0.967 CAY F4T 4 F4T CAJ C2 C 0 1 Y N N 27.059 5.705 11.975 -0.717 -3.052 0.684 CAJ F4T 5 F4T CAG C3 C 0 1 Y N N 27.163 4.384 11.533 -1.223 -3.788 -0.370 CAG F4T 6 F4T CAW C4 C 0 1 Y N N 28.424 3.882 11.147 -2.251 -3.270 -1.145 CAW F4T 7 F4T OAU O3 O 0 1 N N N 28.507 2.559 10.755 -2.747 -3.990 -2.186 OAU F4T 8 F4T CAB C5 C 0 1 N N N 29.727 1.898 10.509 -2.167 -5.274 -2.422 CAB F4T 9 F4T CAF C6 C 0 1 Y N N 29.565 4.716 11.243 -2.768 -2.015 -0.859 CAF F4T 10 F4T CAI C7 C 0 1 Y N N 29.423 6.049 11.670 -2.262 -1.286 0.200 CAI F4T 11 F4T NAS N1 N 0 1 N N N 28.587 8.242 14.125 0.657 0.052 1.717 NAS F4T 12 F4T CAZ C8 C 0 1 Y N N 27.925 7.619 15.151 0.413 0.989 0.705 CAZ F4T 13 F4T CAL C9 C 0 1 Y N N 27.901 6.225 15.232 -0.777 1.690 0.685 CAL F4T 14 F4T CAX C10 C 0 1 Y N N 27.177 5.542 16.214 -1.017 2.626 -0.327 CAX F4T 15 F4T CAV C11 C 0 1 N N N 27.232 4.042 16.231 -2.285 3.376 -0.353 CAV F4T 16 F4T OAT O4 O 0 1 N N N 27.908 3.352 15.173 -2.515 4.277 -1.329 OAT F4T 17 F4T CAA C12 C 0 1 N N N 28.144 1.945 15.272 -3.785 4.980 -1.292 CAA F4T 18 F4T OAC O5 O 0 1 N N N 26.711 3.363 17.113 -3.123 3.183 0.505 OAC F4T 19 F4T CAH C13 C 0 1 Y N N 26.410 6.257 17.125 -0.052 2.848 -1.314 CAH F4T 20 F4T CAK C14 C 0 1 Y N N 26.386 7.667 17.034 1.133 2.146 -1.289 CAK F4T 21 F4T CBA C15 C 0 1 Y N N 27.128 8.371 16.041 1.376 1.220 -0.282 CBA F4T 22 F4T NBB N2 N 0 1 N N N 27.199 9.791 16.011 2.579 0.518 -0.258 NBB F4T 23 F4T CAQ C16 C 0 1 N N N 28.594 10.306 15.998 3.707 1.411 0.069 CAQ F4T 24 F4T CAR C17 C 0 1 N N N 26.135 10.588 16.644 2.744 -0.231 -1.426 CAR F4T 25 F4T CAP C18 C 0 1 N N N 26.360 10.711 18.149 3.952 -1.188 -1.326 CAP F4T 26 F4T CAN C19 C 0 1 N N N 27.793 10.785 18.665 5.222 -0.400 -1.524 CAN F4T 27 F4T CAM C20 C 0 1 N N N 28.575 11.915 18.035 5.833 0.084 -0.194 CAM F4T 28 F4T CAO C21 C 0 1 N N N 28.738 11.740 16.515 4.758 0.596 0.780 CAO F4T 29 F4T H1 H1 H 0 1 N N N 26.091 6.071 12.283 0.083 -3.455 1.288 H1 F4T 30 F4T H2 H2 H 0 1 N N N 26.287 3.753 11.487 -0.818 -4.764 -0.591 H2 F4T 31 F4T H3 H3 H 0 1 N N N 29.528 0.858 10.212 -1.102 -5.160 -2.626 H3 F4T 32 F4T H4 H4 H 0 1 N N N 30.266 2.413 9.700 -2.302 -5.902 -1.541 H4 F4T 33 F4T H5 H5 H 0 1 N N N 30.340 1.907 11.423 -2.653 -5.740 -3.279 H5 F4T 34 F4T H6 H6 H 0 1 N N N 30.541 4.330 10.989 -3.568 -1.610 -1.461 H6 F4T 35 F4T H7 H7 H 0 1 N N N 30.299 6.679 11.719 -2.664 -0.309 0.423 H7 F4T 36 F4T H8 H8 H 0 1 N N N 29.514 7.867 14.110 1.554 -0.058 2.069 H8 F4T 37 F4T H9 H9 H 0 1 N N N 28.463 5.653 14.509 -1.521 1.516 1.448 H9 F4T 38 F4T H10 H10 H 0 1 N N N 28.671 1.597 14.371 -3.842 5.673 -2.131 H10 F4T 39 F4T H11 H11 H 0 1 N N N 28.760 1.738 16.160 -4.601 4.260 -1.360 H11 F4T 40 F4T H12 H12 H 0 1 N N N 27.183 1.418 15.361 -3.867 5.533 -0.356 H12 F4T 41 F4T H13 H13 H 0 1 N N N 25.843 5.745 17.888 -0.236 3.569 -2.096 H13 F4T 42 F4T H14 H14 H 0 1 N N N 25.788 8.228 17.737 1.878 2.319 -2.052 H14 F4T 43 F4T H15 H15 H 0 1 N N N 29.210 9.648 16.628 4.123 1.830 -0.847 H15 F4T 44 F4T H16 H16 H 0 1 N N N 28.964 10.274 14.963 3.363 2.216 0.719 H16 F4T 45 F4T H17 H17 H 0 1 N N N 26.127 11.594 16.199 1.842 -0.816 -1.605 H17 F4T 46 F4T H18 H18 H 0 1 N N N 25.166 10.100 16.465 2.898 0.448 -2.265 H18 F4T 47 F4T H19 H19 H 0 1 N N N 25.847 11.626 18.481 3.965 -1.658 -0.343 H19 F4T 48 F4T H20 H20 H 0 1 N N N 25.889 9.836 18.621 3.875 -1.955 -2.098 H20 F4T 49 F4T H21 H21 H 0 1 N N N 28.300 9.835 18.438 5.950 -1.027 -2.039 H21 F4T 50 F4T H22 H22 H 0 1 N N N 27.769 10.936 19.754 5.004 0.468 -2.146 H22 F4T 51 F4T H23 H23 H 0 1 N N N 29.573 11.953 18.495 6.368 -0.744 0.272 H23 F4T 52 F4T H24 H24 H 0 1 N N N 28.046 12.860 18.227 6.537 0.890 -0.399 H24 F4T 53 F4T H25 H25 H 0 1 N N N 29.739 12.101 16.238 5.234 1.215 1.541 H25 F4T 54 F4T H26 H26 H 0 1 N N N 27.975 12.357 16.019 4.281 -0.256 1.263 H26 F4T 55 # 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 F4T CAB OAU SING N N 1 F4T OAU CAW SING N N 2 F4T CAW CAF DOUB Y N 3 F4T CAW CAG SING Y N 4 F4T CAF CAI SING Y N 5 F4T CAG CAJ DOUB Y N 6 F4T CAI CAY DOUB Y N 7 F4T OAD SBC DOUB N N 8 F4T CAJ CAY SING Y N 9 F4T CAY SBC SING N N 10 F4T OAE SBC DOUB N N 11 F4T SBC NAS SING N N 12 F4T NAS CAZ SING N N 13 F4T CAZ CAL DOUB Y N 14 F4T CAZ CBA SING Y N 15 F4T OAT CAA SING N N 16 F4T OAT CAV SING N N 17 F4T CAL CAX SING Y N 18 F4T CAQ NBB SING N N 19 F4T CAQ CAO SING N N 20 F4T NBB CBA SING N N 21 F4T NBB CAR SING N N 22 F4T CBA CAK DOUB Y N 23 F4T CAX CAV SING N N 24 F4T CAX CAH DOUB Y N 25 F4T CAV OAC DOUB N N 26 F4T CAO CAM SING N N 27 F4T CAR CAP SING N N 28 F4T CAK CAH SING Y N 29 F4T CAM CAN SING N N 30 F4T CAP CAN SING N N 31 F4T CAJ H1 SING N N 32 F4T CAG H2 SING N N 33 F4T CAB H3 SING N N 34 F4T CAB H4 SING N N 35 F4T CAB H5 SING N N 36 F4T CAF H6 SING N N 37 F4T CAI H7 SING N N 38 F4T NAS H8 SING N N 39 F4T CAL H9 SING N N 40 F4T CAA H10 SING N N 41 F4T CAA H11 SING N N 42 F4T CAA H12 SING N N 43 F4T CAH H13 SING N N 44 F4T CAK H14 SING N N 45 F4T CAQ H15 SING N N 46 F4T CAQ H16 SING N N 47 F4T CAR H17 SING N N 48 F4T CAR H18 SING N N 49 F4T CAP H19 SING N N 50 F4T CAP H20 SING N N 51 F4T CAN H21 SING N N 52 F4T CAN H22 SING N N 53 F4T CAM H23 SING N N 54 F4T CAM H24 SING N N 55 F4T CAO H25 SING N N 56 F4T CAO H26 SING N N 57 # 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 F4T InChI InChI 1.03 "InChI=1S/C21H26N2O5S/c1-27-17-8-10-18(11-9-17)29(25,26)22-19-15-16(21(24)28-2)7-12-20(19)23-13-5-3-4-6-14-23/h7-12,15,22H,3-6,13-14H2,1-2H3" F4T InChIKey InChI 1.03 KUHNIQWJBKIEFH-UHFFFAOYSA-N F4T SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(OC)cc3)c1" F4T SMILES CACTVS 3.385 "COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(OC)cc3)c1" F4T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2N3CCCCCC3)C(=O)OC" F4T SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2N3CCCCCC3)C(=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 F4T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F4T "Create component" 2018-05-31 RCSB F4T "Initial release" 2018-09-26 RCSB #