data_4EB # _chem_comp.id 4EB _chem_comp.name "4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H26 F N3 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 579.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4EB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YSX _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 4EB C1 C1 C 0 1 N N N 12.058 -2.691 26.645 -10.957 3.256 1.645 C1 4EB 1 4EB C2 C2 C 0 1 Y N N 10.800 -1.857 26.649 -9.796 2.712 0.854 C2 4EB 2 4EB C3 C3 C 0 1 Y N N 9.606 -2.389 26.148 -8.785 2.021 1.499 C3 4EB 3 4EB C4 C4 C 0 1 Y N N 8.439 -1.615 26.152 -7.719 1.521 0.778 C4 4EB 4 4EB C5 C5 C 0 1 Y N N 8.466 -0.310 26.656 -7.662 1.713 -0.598 C5 4EB 5 4EB S6 S6 S 0 1 N N N 6.991 0.668 26.661 -6.304 1.076 -1.523 S6 4EB 6 4EB C7 C7 C 0 1 N N N 6.786 1.462 25.039 -5.349 0.304 -0.188 C7 4EB 7 4EB C8 C8 C 0 1 N N N 6.680 0.406 23.949 -4.085 -0.335 -0.768 C8 4EB 8 4EB N9 N9 N 0 1 N N N 7.431 0.836 22.763 -3.314 -0.958 0.310 N9 4EB 9 4EB C10 C10 C 0 1 Y N N 6.750 1.441 21.679 -2.112 -1.608 0.022 C10 4EB 10 4EB C11 C11 C 0 1 Y N N 5.363 1.624 21.752 -1.706 -1.772 -1.297 C11 4EB 11 4EB C12 C12 C 0 1 Y N N 4.675 2.221 20.690 -0.517 -2.415 -1.578 C12 4EB 12 4EB C13 C13 C 0 1 Y N N 5.372 2.637 19.551 0.270 -2.897 -0.548 C13 4EB 13 4EB C14 C14 C 0 1 Y N N 6.758 2.457 19.473 -0.130 -2.736 0.766 C14 4EB 14 4EB C15 C15 C 0 1 Y N N 7.450 1.860 20.533 -1.316 -2.089 1.054 C15 4EB 15 4EB N16 N16 N 1 1 N N N 8.909 1.679 20.433 -1.743 -1.917 2.461 N16 4EB 16 4EB O17 O17 O -1 1 N N N 9.530 1.163 21.342 -2.298 -0.890 2.807 O17 4EB 17 4EB O18 O18 O 0 1 N N N 9.497 2.048 19.434 -1.541 -2.803 3.271 O18 4EB 18 4EB S19 S19 S 0 1 N N N 4.467 3.422 18.156 1.786 -3.718 -0.911 S19 4EB 19 4EB O20 O20 O 0 1 N N N 3.062 3.223 18.324 1.660 -4.189 -2.246 O20 4EB 20 4EB O21 O21 O 0 1 N N N 4.880 2.812 16.928 2.068 -4.526 0.223 O21 4EB 21 4EB N22 N22 N 0 1 N N N 4.819 5.135 18.112 2.976 -2.567 -0.950 N22 4EB 22 4EB C23 C23 C 0 1 N N N 4.065 5.987 18.801 3.297 -1.891 0.172 C23 4EB 23 4EB O24 O24 O 0 1 N N N 3.121 5.571 19.469 2.713 -2.127 1.212 O24 4EB 24 4EB C25 C25 C 0 1 Y N N 4.364 7.436 18.764 4.358 -0.864 0.137 C25 4EB 25 4EB C26 C26 C 0 1 Y N N 3.571 8.333 19.489 4.691 -0.164 1.299 C26 4EB 26 4EB C27 C27 C 0 1 Y N N 3.853 9.704 19.454 5.680 0.793 1.265 C27 4EB 27 4EB C28 C28 C 0 1 Y N N 4.929 10.178 18.694 6.349 1.064 0.071 C28 4EB 28 4EB C29 C29 C 0 1 Y N N 5.722 9.281 17.969 6.017 0.365 -1.090 C29 4EB 29 4EB C30 C30 C 0 1 Y N N 5.440 7.910 18.004 5.033 -0.596 -1.057 C30 4EB 30 4EB C31 C31 C 0 1 Y N N 5.227 11.627 18.657 7.413 2.096 0.036 C31 4EB 31 4EB C32 C32 C 0 1 Y N N 4.534 12.507 19.497 8.570 1.881 -0.711 C32 4EB 32 4EB C33 C33 C 0 1 Y N N 4.818 13.877 19.461 9.558 2.844 -0.741 C33 4EB 33 4EB C34 C34 C 0 1 Y N N 5.794 14.368 18.586 9.401 4.022 -0.029 C34 4EB 34 4EB F35 F35 F 0 1 N N N 6.067 15.690 18.551 10.371 4.962 -0.061 F35 4EB 35 4EB C36 C36 C 0 1 Y N N 6.487 13.488 17.746 8.253 4.240 0.715 C36 4EB 36 4EB C37 C37 C 0 1 Y N N 6.203 12.117 17.781 7.257 3.286 0.746 C37 4EB 37 4EB C38 C38 C 0 1 Y N N 9.660 0.222 27.157 -8.679 2.407 -1.242 C38 4EB 38 4EB C39 C39 C 0 1 N N N 9.689 1.630 27.701 -8.622 2.617 -2.733 C39 4EB 39 4EB C40 C40 C 0 1 Y N N 10.827 -0.551 27.154 -9.745 2.899 -0.515 C40 4EB 40 4EB H4 H4 H 0 1 N N N 12.331 -2.942 27.666 -10.727 4.268 1.979 H4 4EB 41 4EB H5 H5 H 0 1 N N N 12.865 -2.112 26.195 -11.848 3.275 1.016 H5 4EB 42 4EB H6 H6 H 0 1 N N N 11.894 -3.601 26.073 -11.137 2.619 2.511 H6 4EB 43 4EB H1 H1 H 0 1 N N N 9.585 -3.396 25.759 -8.830 1.873 2.568 H1 4EB 44 4EB H2 H2 H 0 1 N N N 7.518 -2.026 25.765 -6.931 0.982 1.282 H2 4EB 45 4EB H10 0H1 H 0 1 N N N 7.690 2.053 24.841 -5.070 1.061 0.544 H10 4EB 46 4EB H11 1H1 H 0 1 N N N 5.906 2.101 25.037 -5.954 -0.463 0.296 H11 4EB 47 4EB H12 2H1 H 0 1 N N N 5.625 0.313 23.667 -4.364 -1.092 -1.501 H12 4EB 48 4EB H13 3H1 H 0 1 N N N 7.059 -0.547 24.309 -3.480 0.432 -1.252 H13 4EB 49 4EB H14 H14 H 0 1 N N N 8.427 0.698 22.724 -3.638 -0.919 1.223 H14 4EB 50 4EB H16 H16 H 0 1 N N N 4.823 1.303 22.632 -2.321 -1.396 -2.102 H16 4EB 51 4EB H15 H15 H 0 1 N N N 3.606 2.360 20.750 -0.202 -2.543 -2.603 H15 4EB 52 4EB H17 H17 H 0 1 N N N 7.294 2.779 18.592 0.487 -3.114 1.568 H17 4EB 53 4EB H18 H18 H 0 1 N N N 5.595 5.477 17.563 3.441 -2.378 -1.779 H18 4EB 54 4EB H22 H22 H 0 1 N N N 2.741 7.968 20.076 4.173 -0.373 2.223 H22 4EB 55 4EB H21 H21 H 0 1 N N N 3.241 10.396 20.014 5.938 1.335 2.164 H21 4EB 56 4EB H20 H20 H 0 1 N N N 6.552 9.646 17.382 6.535 0.576 -2.013 H20 4EB 57 4EB H19 H19 H 0 1 N N N 6.052 7.219 17.444 4.776 -1.138 -1.956 H19 4EB 58 4EB H26 H26 H 0 1 N N N 3.781 12.129 20.172 8.694 0.963 -1.266 H26 4EB 59 4EB H25 H25 H 0 1 N N N 4.283 14.556 20.109 10.455 2.679 -1.320 H25 4EB 60 4EB H24 H24 H 0 1 N N N 7.241 13.867 17.070 8.135 5.160 1.269 H24 4EB 61 4EB H23 H23 H 0 1 N N N 6.738 11.439 17.133 6.363 3.456 1.326 H23 4EB 62 4EB H7 H7 H 0 1 N N N 8.673 1.992 27.830 -9.118 1.787 -3.237 H7 4EB 63 4EB H8 H8 H 0 1 N N N 10.206 2.274 26.989 -9.124 3.550 -2.988 H8 4EB 64 4EB H9 H9 H 0 1 N N N 10.210 1.644 28.657 -7.581 2.666 -3.054 H9 4EB 65 4EB H3 H3 H 0 1 N N N 11.748 -0.141 27.540 -10.536 3.439 -1.015 H3 4EB 66 # 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 4EB C1 C2 SING N N 1 4EB C1 H4 SING N N 2 4EB C1 H5 SING N N 3 4EB C1 H6 SING N N 4 4EB C2 C3 DOUB Y N 5 4EB C2 C40 SING Y N 6 4EB C3 C4 SING Y N 7 4EB C3 H1 SING N N 8 4EB C4 C5 DOUB Y N 9 4EB C4 H2 SING N N 10 4EB C5 S6 SING N N 11 4EB C5 C38 SING Y N 12 4EB S6 C7 SING N N 13 4EB C7 C8 SING N N 14 4EB C7 H10 SING N N 15 4EB C7 H11 SING N N 16 4EB C8 N9 SING N N 17 4EB C8 H12 SING N N 18 4EB C8 H13 SING N N 19 4EB N9 C10 SING N N 20 4EB N9 H14 SING N N 21 4EB C10 C11 DOUB Y N 22 4EB C10 C15 SING Y N 23 4EB C11 C12 SING Y N 24 4EB C11 H16 SING N N 25 4EB C12 C13 DOUB Y N 26 4EB C12 H15 SING N N 27 4EB C13 C14 SING Y N 28 4EB C13 S19 SING N N 29 4EB C14 C15 DOUB Y N 30 4EB C14 H17 SING N N 31 4EB C15 N16 SING N N 32 4EB N16 O17 SING N N 33 4EB N16 O18 DOUB N N 34 4EB S19 O20 DOUB N N 35 4EB S19 O21 DOUB N N 36 4EB S19 N22 SING N N 37 4EB N22 C23 SING N N 38 4EB N22 H18 SING N N 39 4EB C23 O24 DOUB N N 40 4EB C23 C25 SING N N 41 4EB C25 C26 DOUB Y N 42 4EB C25 C30 SING Y N 43 4EB C26 C27 SING Y N 44 4EB C26 H22 SING N N 45 4EB C27 C28 DOUB Y N 46 4EB C27 H21 SING N N 47 4EB C28 C29 SING Y N 48 4EB C28 C31 SING Y N 49 4EB C29 C30 DOUB Y N 50 4EB C29 H20 SING N N 51 4EB C30 H19 SING N N 52 4EB C31 C32 DOUB Y N 53 4EB C31 C37 SING Y N 54 4EB C32 C33 SING Y N 55 4EB C32 H26 SING N N 56 4EB C33 C34 DOUB Y N 57 4EB C33 H25 SING N N 58 4EB C34 F35 SING N N 59 4EB C34 C36 SING Y N 60 4EB C36 C37 DOUB Y N 61 4EB C36 H24 SING N N 62 4EB C37 H23 SING N N 63 4EB C38 C39 SING N N 64 4EB C38 C40 DOUB Y N 65 4EB C39 H7 SING N N 66 4EB C39 H8 SING N N 67 4EB C39 H9 SING N N 68 4EB C40 H3 SING N N 69 # 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 4EB SMILES ACDLabs 10.04 "Fc1ccc(cc1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c([N+]([O-])=O)c3)NCCSc4ccc(cc4C)C" 4EB SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(SCCNc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc(F)cc4)c(C)c1" 4EB SMILES CACTVS 3.341 "Cc1ccc(SCCNc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc(F)cc4)c(C)c1" 4EB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(c(c1)C)SCCNc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)c4ccc(cc4)F" 4EB SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(c(c1)C)SCCNc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)c4ccc(cc4)F" 4EB InChI InChI 1.03 "InChI=1S/C29H26FN3O5S2/c1-19-3-14-28(20(2)17-19)39-16-15-31-26-13-12-25(18-27(26)33(35)36)40(37,38)32-29(34)23-6-4-21(5-7-23)22-8-10-24(30)11-9-22/h3-14,17-18,31H,15-16H2,1-2H3,(H,32,34)" 4EB InChIKey InChI 1.03 ZNFYRQYKAQRTCH-UHFFFAOYSA-N # 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 4EB "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[4-({2-[(2,4-dimethylphenyl)sulfanyl]ethyl}amino)-3-nitrophenyl]sulfonyl}-4'-fluorobiphenyl-4-carboxamide" 4EB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[2-(2,4-dimethylphenyl)sulfanylethylamino]-3-nitro-phenyl]sulfonyl-4-(4-fluorophenyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4EB "Create component" 2005-03-09 RCSB 4EB "Modify aromatic_flag" 2011-06-04 RCSB 4EB "Modify descriptor" 2011-06-04 RCSB #