data_3F1 # _chem_comp.id 3F1 _chem_comp.name "N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzenesulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 399.526 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3F1 _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 3ACL _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 3F1 C1 C1 C 0 1 N N N -18.110 20.019 -3.926 5.871 4.526 0.576 C1 3F1 1 3F1 C2 C2 C 0 1 Y N N -17.214 19.526 -4.861 5.260 3.177 0.296 C2 3F1 2 3F1 C3 C3 C 0 1 Y N N -15.857 19.882 -4.786 5.832 2.036 0.828 C3 3F1 3 3F1 C4 C4 C 0 1 Y N N -14.931 19.248 -5.637 5.272 0.798 0.572 C4 3F1 4 3F1 O5 O5 O 0 1 N N N -13.252 16.573 -6.081 2.688 -0.740 -1.750 O5 3F1 5 3F1 C6 C6 C 0 1 N N N -13.257 13.603 -7.411 1.852 -3.112 -1.008 C6 3F1 6 3F1 C7 C7 C 0 1 Y N N -17.636 18.584 -5.807 4.126 3.080 -0.487 C7 3F1 7 3F1 C8 C8 C 0 1 Y N N -16.704 17.935 -6.640 3.566 1.843 -0.744 C8 3F1 8 3F1 C9 C9 C 0 1 Y N N -15.353 18.245 -6.530 4.140 0.701 -0.216 C9 3F1 9 3F1 S10 S10 S 0 1 N N N -14.147 17.147 -7.211 3.427 -0.876 -0.543 S10 3F1 10 3F1 N11 N11 N 0 1 N N N -14.937 15.924 -7.975 2.320 -1.171 0.652 N11 3F1 11 3F1 S12 S12 S 0 1 N N R -14.883 14.354 -7.314 1.541 -2.445 0.651 S12 3F1 12 3F1 C13 C13 C 0 1 Y N N -16.037 13.362 -8.195 -0.128 -1.889 0.547 C13 3F1 13 3F1 C14 C14 C 0 1 Y N N -16.064 11.959 -8.070 -1.163 -2.748 0.868 C14 3F1 14 3F1 C15 C15 C 0 1 Y N N -16.943 11.224 -8.900 -2.472 -2.314 0.788 C15 3F1 15 3F1 O16 O16 O 0 1 N N N -13.270 18.018 -8.170 4.466 -1.830 -0.372 O16 3F1 16 3F1 C17 C17 C 0 1 Y N N -16.916 14.017 -9.079 -0.400 -0.592 0.151 C17 3F1 17 3F1 C18 C18 C 0 1 Y N N -17.766 13.291 -9.889 -1.707 -0.154 0.070 C18 3F1 18 3F1 C19 C19 C 0 1 Y N N -17.773 11.897 -9.828 -2.748 -1.015 0.386 C19 3F1 19 3F1 O20 O20 O 0 1 N N N -18.511 11.188 -10.745 -4.035 -0.586 0.306 O20 3F1 20 3F1 C21 C21 C 0 1 N N N -19.161 12.081 -11.717 -4.244 0.763 -0.115 C21 3F1 21 3F1 C22 C22 C 0 1 Y N N -19.895 11.328 -12.662 -5.722 1.057 -0.144 C22 3F1 22 3F1 C23 C23 C 0 1 Y N N -20.809 11.984 -13.522 -6.349 1.556 0.983 C23 3F1 23 3F1 C24 C24 C 0 1 Y N N -21.317 11.330 -14.651 -7.704 1.826 0.957 C24 3F1 24 3F1 C25 C25 C 0 1 Y N N -19.510 10.013 -12.945 -6.449 0.834 -1.298 C25 3F1 25 3F1 C26 C26 C 0 1 Y N N -20.016 9.367 -14.078 -7.805 1.104 -1.323 C26 3F1 26 3F1 C27 C27 C 0 1 Y N N -20.920 10.017 -14.928 -8.433 1.597 -0.195 C27 3F1 27 3F1 H1 H1 H 0 1 N N N -18.566 20.944 -4.307 6.608 4.757 -0.192 H1 3F1 28 3F1 H1A H1A H 0 1 N N N -18.896 19.272 -3.742 5.090 5.286 0.571 H1A 3F1 29 3F1 H1B H1B H 0 1 N N N -17.579 20.232 -2.986 6.356 4.510 1.552 H1B 3F1 30 3F1 H3 H3 H 0 1 N N N -15.528 20.633 -4.084 6.716 2.111 1.444 H3 3F1 31 3F1 H4 H4 H 0 1 N N N -13.890 19.533 -5.604 5.719 -0.093 0.987 H4 3F1 32 3F1 H6 H6 H 0 1 N N N -13.291 12.596 -6.969 2.922 -3.275 -1.138 H6 3F1 33 3F1 H6A H6A H 0 1 N N N -12.949 13.531 -8.464 1.323 -4.058 -1.124 H6A 3F1 34 3F1 H6B H6B H 0 1 N N N -12.534 14.221 -6.859 1.498 -2.403 -1.756 H6B 3F1 35 3F1 H7 H7 H 0 1 N N N -18.687 18.353 -5.899 3.676 3.972 -0.899 H7 3F1 36 3F1 H8 H8 H 0 1 N N N -17.037 17.201 -7.359 2.679 1.768 -1.356 H8 3F1 37 3F1 H14 H14 H 0 1 N N N -15.428 11.456 -7.357 -0.948 -3.759 1.181 H14 3F1 38 3F1 H15 H15 H 0 1 N N N -16.981 10.147 -8.825 -3.280 -2.986 1.038 H15 3F1 39 3F1 H17 H17 H 0 1 N N N -16.925 15.096 -9.124 0.410 0.078 -0.095 H17 3F1 40 3F1 H18 H18 H 0 1 N N N -18.427 13.803 -10.572 -1.919 0.859 -0.239 H18 3F1 41 3F1 H21 H21 H 0 1 N N N -19.845 12.758 -11.185 -3.752 1.442 0.581 H21 3F1 42 3F1 H21A H21A H 0 0 N N N -18.391 12.667 -12.241 -3.827 0.901 -1.113 H21A 3F1 43 3F1 H23 H23 H 0 1 N N N -21.117 12.996 -13.305 -5.780 1.735 1.883 H23 3F1 44 3F1 H24 H24 H 0 1 N N N -22.012 11.836 -15.305 -8.194 2.215 1.838 H24 3F1 45 3F1 H25 H25 H 0 1 N N N -18.823 9.498 -12.290 -5.958 0.449 -2.179 H25 3F1 46 3F1 H26 H26 H 0 1 N N N -19.706 8.356 -14.300 -8.373 0.929 -2.225 H26 3F1 47 3F1 H27 H27 H 0 1 N N N -21.310 9.506 -15.796 -9.492 1.808 -0.215 H27 3F1 48 # # 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 3F1 C1 C2 SING N N 1 3F1 C2 C3 DOUB Y N 2 3F1 C2 C7 SING Y N 3 3F1 C3 C4 SING Y N 4 3F1 C4 C9 DOUB Y N 5 3F1 O5 S10 DOUB N N 6 3F1 C6 S12 SING N N 7 3F1 C7 C8 DOUB Y N 8 3F1 C8 C9 SING Y N 9 3F1 C9 S10 SING N N 10 3F1 S10 N11 SING N N 11 3F1 S10 O16 DOUB N N 12 3F1 N11 S12 DOUB N N 13 3F1 S12 C13 SING N N 14 3F1 C13 C14 DOUB Y N 15 3F1 C13 C17 SING Y N 16 3F1 C14 C15 SING Y N 17 3F1 C15 C19 DOUB Y N 18 3F1 C17 C18 DOUB Y N 19 3F1 C18 C19 SING Y N 20 3F1 C19 O20 SING N N 21 3F1 O20 C21 SING N N 22 3F1 C21 C22 SING N N 23 3F1 C22 C23 DOUB Y N 24 3F1 C22 C25 SING Y N 25 3F1 C23 C24 SING Y N 26 3F1 C24 C27 DOUB Y N 27 3F1 C25 C26 DOUB Y N 28 3F1 C26 C27 SING Y N 29 3F1 C1 H1 SING N N 30 3F1 C1 H1A SING N N 31 3F1 C1 H1B SING N N 32 3F1 C3 H3 SING N N 33 3F1 C4 H4 SING N N 34 3F1 C6 H6 SING N N 35 3F1 C6 H6A SING N N 36 3F1 C6 H6B SING N N 37 3F1 C7 H7 SING N N 38 3F1 C8 H8 SING N N 39 3F1 C14 H14 SING N N 40 3F1 C15 H15 SING N N 41 3F1 C17 H17 SING N N 42 3F1 C18 H18 SING N N 43 3F1 C21 H21 SING N N 44 3F1 C21 H21A SING N N 45 3F1 C23 H23 SING N N 46 3F1 C24 H24 SING N N 47 3F1 C25 H25 SING N N 48 3F1 C26 H26 SING N N 49 3F1 C27 H27 SING N N 50 # # 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 3F1 SMILES_CANONICAL CACTVS 3.352 "Cc1ccc(cc1)[S](=O)(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2" 3F1 SMILES CACTVS 3.352 "Cc1ccc(cc1)[S](=O)(=O)N=[S](C)c2ccc(OCc3ccccc3)cc2" 3F1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)S(=O)(=O)N=[S@](C)c2ccc(cc2)OCc3ccccc3" 3F1 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)S(=O)(=O)N=S(C)c2ccc(cc2)OCc3ccccc3" 3F1 InChI InChI 1.03 "InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/t26-/m1/s1" 3F1 InChIKey InChI 1.03 IMUPOWQOXOCVBN-AREMUKBSSA-N # _pdbx_chem_comp_identifier.comp_id 3F1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "4-methyl-N-[(R)-methyl-(4-phenylmethoxyphenyl)-$l^{4}-sulfanylidene]benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3F1 "Create component" 2010-01-18 RCSB 3F1 "Modify aromatic_flag" 2011-06-04 RCSB 3F1 "Modify descriptor" 2011-06-04 RCSB 3F1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3F1 _pdbx_chem_comp_synonyms.name "N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzenesulfonamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##