data_E7N # _chem_comp.id E7N _chem_comp.name "~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H31 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-26 _chem_comp.pdbx_modified_date 2018-04-20 _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 481.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7N _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 6FU5 _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 E7N C15 C1 C 0 1 N N N -1.324 -37.677 24.155 -7.399 1.159 1.172 C15 E7N 1 E7N C17 C2 C 0 1 Y N N 0.765 -33.891 23.467 -4.119 -1.632 -0.438 C17 E7N 2 E7N C20 C3 C 0 1 Y N N 4.658 -30.202 20.050 1.709 0.571 -0.566 C20 E7N 3 E7N C21 C4 C 0 1 Y N N 4.557 -30.496 18.717 2.797 0.387 0.286 C21 E7N 4 E7N C22 C5 C 0 1 Y N N 5.569 -30.133 17.819 3.812 1.329 0.321 C22 E7N 5 E7N C26 C6 C 0 1 N N N 7.030 -33.401 16.990 6.559 -2.392 -0.052 C26 E7N 6 E7N C02 C7 C 0 1 Y N N 3.069 -29.643 22.008 0.907 -1.795 -0.756 C02 E7N 7 E7N C04 C8 C 0 1 Y N N 1.483 -31.083 22.950 -1.333 -2.350 -0.674 C04 E7N 8 E7N C05 C9 C 0 1 Y N N 1.841 -32.102 22.050 -1.704 -1.017 -0.524 C05 E7N 9 E7N C06 C10 C 0 1 Y N N 1.075 -33.440 22.183 -3.136 -0.645 -0.403 C06 E7N 10 E7N C07 C11 C 0 1 Y N N 0.667 -34.194 21.070 -3.499 0.693 -0.253 C07 E7N 11 E7N C08 C12 C 0 1 Y N N -0.041 -35.411 21.256 -4.830 1.036 -0.141 C08 E7N 12 E7N C09 C13 C 0 1 Y N N -0.340 -35.861 22.550 -5.808 0.050 -0.176 C09 E7N 13 E7N C11 C14 C 0 1 N N N -0.790 -38.380 21.940 -8.016 -0.790 -0.124 C11 E7N 14 E7N C12 C15 C 0 1 N N N 0.424 -39.158 22.474 -9.483 -0.358 -0.076 C12 E7N 15 E7N C14 C16 C 0 1 N N N -0.110 -38.440 24.702 -8.867 1.591 1.220 C14 E7N 16 E7N C16 C17 C 0 1 Y N N 0.061 -35.101 23.652 -5.448 -1.285 -0.325 C16 E7N 17 E7N C18 C18 C 0 1 Y N N 2.868 -31.871 21.087 -0.712 -0.033 -0.484 C18 E7N 18 E7N C19 C19 C 0 1 Y N N 3.512 -30.600 21.063 0.617 -0.431 -0.602 C19 E7N 19 E7N C25 C20 C 0 1 N N N 5.480 -33.361 17.136 5.992 -0.977 -0.180 C25 E7N 20 E7N C27 C21 C 0 1 N N N 7.514 -34.629 16.185 6.979 -2.900 -1.433 C27 E7N 21 E7N C30 C22 C 0 1 Y N N 6.712 -29.445 18.261 3.743 2.457 -0.495 C30 E7N 22 E7N C32 C23 C 0 1 N N N 7.765 -29.251 16.042 4.605 4.513 -1.323 C32 E7N 23 E7N C33 C24 C 0 1 Y N N 6.801 -29.146 19.602 2.660 2.638 -1.341 C33 E7N 24 E7N C34 C25 C 0 1 Y N N 5.793 -29.516 20.493 1.647 1.701 -1.379 C34 E7N 25 E7N N01 N1 N 0 1 N N N 3.682 -28.285 22.053 2.227 -2.208 -0.874 N01 E7N 26 E7N N03 N2 N 0 1 Y N N 2.105 -29.904 22.896 -0.065 -2.693 -0.783 N03 E7N 27 E7N N10 N3 N 0 1 N N N -1.100 -37.162 22.768 -7.155 0.400 -0.062 N10 E7N 28 E7N N13 N4 N 0 1 N N N 0.347 -39.495 23.848 -9.727 0.401 1.158 N13 E7N 29 E7N N23 N5 N 0 1 N N N 5.354 -30.505 16.422 4.906 1.148 1.176 N23 E7N 30 E7N O28 O1 O 0 1 N N N 5.038 -32.396 14.583 4.371 -1.101 1.936 O28 E7N 31 E7N O29 O2 O 0 1 N N N 3.307 -32.095 16.022 6.634 -0.163 2.279 O29 E7N 32 E7N O31 O3 O 0 1 N N N 7.794 -29.026 17.438 4.740 3.382 -0.460 O31 E7N 33 E7N S24 S1 S 0 1 N N N 4.775 -32.085 16.001 5.494 -0.374 1.457 S24 E7N 34 E7N H151 H1 H 0 0 N N N -1.533 -36.825 24.818 -6.760 2.042 1.188 H151 E7N 35 E7N H152 H2 H 0 0 N N N -2.191 -38.354 24.144 -7.176 0.532 2.035 H152 E7N 36 E7N H171 H3 H 0 0 N N N 1.066 -33.310 24.326 -3.840 -2.669 -0.558 H171 E7N 37 E7N H211 H4 H 0 0 N N N 3.684 -31.016 18.352 2.848 -0.487 0.918 H211 E7N 38 E7N H262 H5 H 0 0 N N N 7.479 -33.437 17.994 7.425 -2.378 0.609 H262 E7N 39 E7N H261 H6 H 0 0 N N N 7.360 -32.488 16.474 5.797 -3.053 0.362 H261 E7N 40 E7N H041 H7 H 0 0 N N N 0.708 -31.254 23.682 -2.095 -3.115 -0.701 H041 E7N 41 E7N H071 H8 H 0 0 N N N 0.892 -33.848 20.072 -2.739 1.459 -0.225 H071 E7N 42 E7N H081 H9 H 0 0 N N N -0.350 -35.991 20.399 -5.111 2.072 -0.025 H081 E7N 43 E7N H112 H10 H 0 0 N N N -0.580 -38.062 20.908 -7.799 -1.440 0.724 H112 E7N 44 E7N H111 H11 H 0 0 N N N -1.667 -39.045 21.947 -7.825 -1.329 -1.052 H111 E7N 45 E7N H121 H12 H 0 0 N N N 0.516 -40.090 21.896 -9.706 0.269 -0.939 H121 E7N 46 E7N H122 H13 H 0 0 N N N 1.322 -38.541 22.321 -10.123 -1.241 -0.092 H122 E7N 47 E7N H142 H14 H 0 0 N N N -0.384 -38.876 25.674 -9.057 2.129 2.148 H142 E7N 48 E7N H141 H15 H 0 0 N N N 0.714 -37.725 24.840 -9.083 2.241 0.372 H141 E7N 49 E7N H161 H16 H 0 0 N N N -0.169 -35.441 24.651 -6.210 -2.049 -0.357 H161 E7N 50 E7N H181 H17 H 0 0 N N N 3.152 -32.645 20.389 -0.970 1.009 -0.365 H181 E7N 51 E7N H251 H18 H 0 0 N N N 5.218 -33.110 18.174 6.753 -0.316 -0.594 H251 E7N 52 E7N H252 H19 H 0 0 N N N 5.064 -34.347 16.880 5.125 -0.991 -0.841 H252 E7N 53 E7N H273 H20 H 0 0 N N N 8.611 -34.610 16.111 7.383 -3.908 -1.341 H273 E7N 54 E7N H271 H21 H 0 0 N N N 7.197 -35.550 16.696 6.112 -2.914 -2.093 H271 E7N 55 E7N H272 H22 H 0 0 N N N 7.078 -34.601 15.175 7.740 -2.240 -1.847 H272 E7N 56 E7N H321 H23 H 0 0 N N N 8.686 -28.857 15.587 5.466 5.170 -1.197 H321 E7N 57 E7N H323 H24 H 0 0 N N N 7.692 -30.331 15.846 4.554 4.176 -2.358 H323 E7N 58 E7N H322 H25 H 0 0 N N N 6.894 -28.740 15.606 3.694 5.055 -1.071 H322 E7N 59 E7N H331 H26 H 0 0 N N N 7.666 -28.616 19.971 2.609 3.513 -1.971 H331 E7N 60 E7N H341 H27 H 0 0 N N N 5.891 -29.269 21.540 0.803 1.847 -2.037 H341 E7N 61 E7N H012 H28 H 0 0 N N N 3.254 -27.749 22.781 2.433 -3.150 -0.976 H012 E7N 62 E7N H011 H29 H 0 0 N N N 4.662 -28.368 22.233 2.943 -1.554 -0.854 H011 E7N 63 E7N H131 H30 H 0 0 N N N -0.282 -40.267 23.944 -10.700 0.654 1.241 H131 E7N 64 E7N H231 H32 H 0 0 N N N 6.233 -30.391 15.958 5.319 1.914 1.604 H231 E7N 65 # 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 E7N O28 S24 DOUB N N 1 E7N S24 O29 DOUB N N 2 E7N S24 N23 SING N N 3 E7N S24 C25 SING N N 4 E7N C32 O31 SING N N 5 E7N C27 C26 SING N N 6 E7N N23 C22 SING N N 7 E7N C26 C25 SING N N 8 E7N O31 C30 SING N N 9 E7N C22 C30 DOUB Y N 10 E7N C22 C21 SING Y N 11 E7N C30 C33 SING Y N 12 E7N C21 C20 DOUB Y N 13 E7N C33 C34 DOUB Y N 14 E7N C20 C34 SING Y N 15 E7N C20 C19 SING N N 16 E7N C19 C18 DOUB Y N 17 E7N C19 C02 SING Y N 18 E7N C07 C08 DOUB Y N 19 E7N C07 C06 SING Y N 20 E7N C18 C05 SING Y N 21 E7N C08 C09 SING Y N 22 E7N C11 C12 SING N N 23 E7N C11 N10 SING N N 24 E7N C02 N01 SING N N 25 E7N C02 N03 DOUB Y N 26 E7N C05 C06 SING N N 27 E7N C05 C04 DOUB Y N 28 E7N C06 C17 DOUB Y N 29 E7N C12 N13 SING N N 30 E7N C09 N10 SING N N 31 E7N C09 C16 DOUB Y N 32 E7N N10 C15 SING N N 33 E7N N03 C04 SING Y N 34 E7N C17 C16 SING Y N 35 E7N N13 C14 SING N N 36 E7N C15 C14 SING N N 37 E7N C15 H151 SING N N 38 E7N C15 H152 SING N N 39 E7N C17 H171 SING N N 40 E7N C21 H211 SING N N 41 E7N C26 H262 SING N N 42 E7N C26 H261 SING N N 43 E7N C04 H041 SING N N 44 E7N C07 H071 SING N N 45 E7N C08 H081 SING N N 46 E7N C11 H112 SING N N 47 E7N C11 H111 SING N N 48 E7N C12 H121 SING N N 49 E7N C12 H122 SING N N 50 E7N C14 H142 SING N N 51 E7N C14 H141 SING N N 52 E7N C16 H161 SING N N 53 E7N C18 H181 SING N N 54 E7N C25 H251 SING N N 55 E7N C25 H252 SING N N 56 E7N C27 H273 SING N N 57 E7N C27 H271 SING N N 58 E7N C27 H272 SING N N 59 E7N C32 H321 SING N N 60 E7N C32 H323 SING N N 61 E7N C32 H322 SING N N 62 E7N C33 H331 SING N N 63 E7N C34 H341 SING N N 64 E7N N01 H012 SING N N 65 E7N N01 H011 SING N N 66 E7N N13 H131 SING N N 67 E7N N23 H231 SING N N 68 # 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 E7N InChI InChI 1.03 "InChI=1S/C25H31N5O3S/c1-3-14-34(31,32)29-23-16-19(6-9-24(23)33-2)22-15-20(17-28-25(22)26)18-4-7-21(8-5-18)30-12-10-27-11-13-30/h4-9,15-17,27,29H,3,10-14H2,1-2H3,(H2,26,28)" E7N InChIKey InChI 1.03 JMJHOMFUECZGAD-UHFFFAOYSA-N E7N SMILES_CANONICAL CACTVS 3.385 "CCC[S](=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4" E7N SMILES CACTVS 3.385 "CCC[S](=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4" E7N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCS(=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4" E7N SMILES "OpenEye OEToolkits" 2.0.6 "CCCS(=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4" # 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 E7N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E7N "Create component" 2018-02-26 EBI E7N "Initial release" 2018-04-25 RCSB #