data_E8K # _chem_comp.id E8K _chem_comp.name "[1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-02 _chem_comp.pdbx_modified_date 2019-06-14 _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 441.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E8K _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 6FVG _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 E8K O3 O1 O 0 1 N N N -131.923 -192.210 303.107 -6.238 1.018 -1.997 O3 E8K 1 E8K S S1 S 0 1 N N N -131.996 -191.187 302.108 -6.516 1.112 -0.607 S E8K 2 E8K O2 O2 O 0 1 N N N -132.117 -191.559 300.732 -7.536 1.945 -0.073 O2 E8K 3 E8K C7 C1 C 0 1 Y N N -130.572 -190.163 302.267 -6.871 -0.524 -0.058 C7 E8K 4 E8K C12 C2 C 0 1 Y N N -130.367 -189.136 301.357 -6.384 -1.610 -0.761 C12 E8K 5 E8K C11 C3 C 0 1 Y N N -129.230 -188.351 301.471 -6.663 -2.893 -0.331 C11 E8K 6 E8K C10 C4 C 0 1 Y N N -128.314 -188.585 302.482 -7.429 -3.091 0.803 C10 E8K 7 E8K C9 C5 C 0 1 Y N N -128.533 -189.608 303.388 -7.915 -2.005 1.507 C9 E8K 8 E8K C8 C6 C 0 1 Y N N -129.663 -190.404 303.288 -7.632 -0.721 1.079 C8 E8K 9 E8K N1 N1 N 0 1 N N N -133.285 -190.280 302.459 -5.103 1.578 0.121 N1 E8K 10 E8K C6 C7 C 0 1 N N N -133.520 -189.784 303.822 -3.853 0.882 -0.194 C6 E8K 11 E8K C5 C8 C 0 1 N N N -134.157 -188.411 303.760 -2.668 1.715 0.299 C5 E8K 12 E8K N N2 N 0 1 N N N -134.764 -187.988 305.030 -1.414 1.018 -0.016 N E8K 13 E8K C4 C9 C 0 1 N N N -136.220 -187.799 304.861 -1.305 -0.237 0.739 C4 E8K 14 E8K C3 C10 C 0 1 N N N -136.888 -187.350 306.161 -0.063 -1.004 0.280 C3 E8K 15 E8K C13 C11 C 0 1 N N N -134.133 -186.743 305.516 -0.254 1.885 0.224 C13 E8K 16 E8K C14 C12 C 0 1 N N N -134.766 -186.252 306.821 1.019 1.181 -0.251 C14 E8K 17 E8K C2 C13 C 0 1 N N N -136.268 -186.052 306.656 1.179 -0.139 0.508 C2 E8K 18 E8K C1 C14 C 0 1 N N N -136.953 -185.478 307.877 2.418 -0.877 -0.006 C1 E8K 19 E8K O1 O3 O 0 1 N N N -136.778 -186.348 309.021 3.607 -0.109 0.317 O1 E8K 20 E8K C C15 C 0 1 N N N -137.104 -185.834 310.214 4.792 -0.625 -0.069 C E8K 21 E8K O O4 O 0 1 N N N -137.620 -184.749 310.346 4.829 -1.687 -0.660 O E8K 22 E8K C15 C16 C 0 1 Y N N -136.737 -186.728 311.341 6.036 0.096 0.224 C15 E8K 23 E8K C22 C17 C 0 1 Y N N -135.717 -187.759 311.398 7.405 -0.326 -0.127 C22 E8K 24 E8K C17 C18 C 0 1 Y N N -135.745 -188.282 312.708 8.254 0.682 0.358 C17 E8K 25 E8K N2 N3 N 0 1 Y N N -136.724 -187.614 313.408 7.460 1.640 0.955 N2 E8K 26 E8K C16 C19 C 0 1 Y N N -137.312 -186.689 312.590 6.154 1.293 0.869 C16 E8K 27 E8K C21 C20 C 0 1 Y N N -134.802 -188.292 310.488 7.937 -1.432 -0.784 C21 E8K 28 E8K C20 C21 C 0 1 Y N N -133.955 -189.322 310.879 9.300 -1.532 -0.956 C20 E8K 29 E8K C19 C22 C 0 1 Y N N -133.999 -189.825 312.178 10.141 -0.537 -0.478 C19 E8K 30 E8K C18 C23 C 0 1 Y N N -134.890 -189.307 313.107 9.627 0.562 0.174 C18 E8K 31 E8K H1 H1 H 0 1 N N N -131.083 -188.951 300.570 -5.786 -1.456 -1.647 H1 E8K 32 E8K H2 H2 H 0 1 N N N -129.058 -187.551 300.766 -6.283 -3.742 -0.880 H2 E8K 33 E8K H3 H3 H 0 1 N N N -127.430 -187.970 302.564 -7.647 -4.094 1.140 H3 E8K 34 E8K H4 H4 H 0 1 N N N -127.819 -189.787 304.178 -8.513 -2.159 2.393 H4 E8K 35 E8K H5 H5 H 0 1 N N N -129.834 -191.202 303.996 -8.009 0.127 1.630 H5 E8K 36 E8K H6 H6 H 0 1 N N N -133.233 -189.474 301.869 -5.103 2.311 0.757 H6 E8K 37 E8K H7 H7 H 0 1 N N N -134.191 -190.475 304.353 -3.844 -0.090 0.299 H7 E8K 38 E8K H8 H8 H 0 1 N N N -132.562 -189.719 304.358 -3.776 0.744 -1.272 H8 E8K 39 E8K H9 H9 H 0 1 N N N -133.383 -187.680 303.484 -2.677 2.687 -0.193 H9 E8K 40 E8K H10 H10 H 0 1 N N N -134.940 -188.425 302.988 -2.745 1.854 1.378 H10 E8K 41 E8K H12 H12 H 0 1 N N N -136.393 -187.034 304.089 -1.221 -0.014 1.803 H12 E8K 42 E8K H13 H13 H 0 1 N N N -136.668 -188.751 304.541 -2.193 -0.844 0.565 H13 E8K 43 E8K H14 H14 H 0 1 N N N -137.962 -187.193 305.981 0.026 -1.928 0.852 H14 E8K 44 E8K H15 H15 H 0 1 N N N -136.754 -188.130 306.925 -0.153 -1.240 -0.781 H15 E8K 45 E8K H16 H16 H 0 1 N N N -133.063 -186.931 305.689 -0.379 2.819 -0.324 H16 E8K 46 E8K H17 H17 H 0 1 N N N -134.249 -185.963 304.749 -0.175 2.098 1.291 H17 E8K 47 E8K H18 H18 H 0 1 N N N -134.587 -186.996 307.611 0.946 0.980 -1.319 H18 E8K 48 E8K H19 H19 H 0 1 N N N -134.305 -185.295 307.107 1.881 1.819 -0.058 H19 E8K 49 E8K H20 H20 H 0 1 N N N -136.398 -185.316 305.849 1.291 0.064 1.573 H20 E8K 50 E8K H21 H21 H 0 1 N N N -136.520 -184.493 308.104 2.478 -1.857 0.467 H21 E8K 51 E8K H22 H22 H 0 1 N N N -138.027 -185.367 307.669 2.346 -0.998 -1.087 H22 E8K 52 E8K H23 H23 H 0 1 N N N -136.967 -187.779 314.364 7.792 2.449 1.375 H23 E8K 53 E8K H24 H24 H 0 1 N N N -138.112 -186.024 312.882 5.330 1.875 1.255 H24 E8K 54 E8K H25 H25 H 0 1 N N N -134.753 -187.904 309.481 7.285 -2.208 -1.157 H25 E8K 55 E8K H26 H26 H 0 1 N N N -133.255 -189.737 310.169 9.717 -2.389 -1.465 H26 E8K 56 E8K H27 H27 H 0 1 N N N -133.333 -190.626 312.464 11.208 -0.625 -0.618 H27 E8K 57 E8K H28 H28 H 0 1 N N N -134.920 -189.690 314.116 10.291 1.331 0.542 H28 E8K 58 # # 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 E8K O2 S DOUB N N 1 E8K C12 C11 DOUB Y N 2 E8K C12 C7 SING Y N 3 E8K C11 C10 SING Y N 4 E8K S C7 SING N N 5 E8K S N1 SING N N 6 E8K S O3 DOUB N N 7 E8K C7 C8 DOUB Y N 8 E8K N1 C6 SING N N 9 E8K C10 C9 DOUB Y N 10 E8K C8 C9 SING Y N 11 E8K C5 C6 SING N N 12 E8K C5 N SING N N 13 E8K C4 N SING N N 14 E8K C4 C3 SING N N 15 E8K N C13 SING N N 16 E8K C13 C14 SING N N 17 E8K C3 C2 SING N N 18 E8K C2 C14 SING N N 19 E8K C2 C1 SING N N 20 E8K C1 O1 SING N N 21 E8K O1 C SING N N 22 E8K C O DOUB N N 23 E8K C C15 SING N N 24 E8K C21 C20 DOUB Y N 25 E8K C21 C22 SING Y N 26 E8K C20 C19 SING Y N 27 E8K C15 C22 SING Y N 28 E8K C15 C16 DOUB Y N 29 E8K C22 C17 DOUB Y N 30 E8K C19 C18 DOUB Y N 31 E8K C16 N2 SING Y N 32 E8K C17 C18 SING Y N 33 E8K C17 N2 SING Y N 34 E8K C12 H1 SING N N 35 E8K C11 H2 SING N N 36 E8K C10 H3 SING N N 37 E8K C9 H4 SING N N 38 E8K C8 H5 SING N N 39 E8K N1 H6 SING N N 40 E8K C6 H7 SING N N 41 E8K C6 H8 SING N N 42 E8K C5 H9 SING N N 43 E8K C5 H10 SING N N 44 E8K C4 H12 SING N N 45 E8K C4 H13 SING N N 46 E8K C3 H14 SING N N 47 E8K C3 H15 SING N N 48 E8K C13 H16 SING N N 49 E8K C13 H17 SING N N 50 E8K C14 H18 SING N N 51 E8K C14 H19 SING N N 52 E8K C2 H20 SING N N 53 E8K C1 H21 SING N N 54 E8K C1 H22 SING N N 55 E8K N2 H23 SING N N 56 E8K C16 H24 SING N N 57 E8K C21 H25 SING N N 58 E8K C20 H26 SING N N 59 E8K C19 H27 SING N N 60 E8K C18 H28 SING N N 61 # # 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 E8K InChI InChI 1.03 "InChI=1S/C23H27N3O4S/c27-23(21-16-24-22-9-5-4-8-20(21)22)30-17-18-10-13-26(14-11-18)15-12-25-31(28,29)19-6-2-1-3-7-19/h1-9,16,18,24-25H,10-15,17H2" E8K InChIKey InChI 1.03 IAUOQYCDFSEWNE-UHFFFAOYSA-N E8K SMILES_CANONICAL CACTVS 3.385 "O=C(OCC1CCN(CCN[S](=O)(=O)c2ccccc2)CC1)c3c[nH]c4ccccc34" E8K SMILES CACTVS 3.385 "O=C(OCC1CCN(CCN[S](=O)(=O)c2ccccc2)CC1)c3c[nH]c4ccccc34" E8K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)NCCN2CCC(CC2)COC(=O)c3c[nH]c4c3cccc4" E8K SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)NCCN2CCC(CC2)COC(=O)c3c[nH]c4c3cccc4" # _pdbx_chem_comp_identifier.comp_id E8K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E8K "Create component" 2018-03-02 EBI E8K "Initial release" 2019-06-19 RCSB ##