data_E4K # _chem_comp.id E4K _chem_comp.name "7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H29 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-19 _chem_comp.pdbx_modified_date 2018-12-21 _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 439.545 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E4K _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 6FS2 _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 E4K C1 C1 C 0 1 Y N N -4.114 -1.087 -14.587 6.374 0.056 0.029 C1 E4K 1 E4K C2 C2 C 0 1 Y N N -4.228 -2.455 -14.845 7.557 0.107 -0.680 C2 E4K 2 E4K C3 C3 C 0 1 Y N N -4.809 -3.318 -13.925 7.901 -0.927 -1.533 C3 E4K 3 E4K C7 C4 C 0 1 Y N N -4.504 0.845 -12.981 4.253 -1.101 0.645 C7 E4K 4 E4K C8 C5 C 0 1 Y N N -3.486 1.367 -12.178 4.061 -2.082 1.610 C8 E4K 5 E4K C9 C6 C 0 1 Y N N -3.430 2.727 -11.907 2.875 -2.140 2.327 C9 E4K 6 E4K C10 C7 C 0 1 Y N N -4.415 3.588 -12.379 1.876 -1.238 2.099 C10 E4K 7 E4K C11 C8 C 0 1 Y N N -5.406 3.108 -13.241 2.040 -0.236 1.133 C11 E4K 8 E4K C12 C9 C 0 1 Y N N -5.449 1.730 -13.534 3.238 -0.165 0.398 C12 E4K 9 E4K C13 C10 C 0 1 Y N N -7.158 2.689 -14.617 1.894 1.489 -0.290 C13 E4K 10 E4K C14 C11 C 0 1 Y N N -6.484 3.716 -13.983 1.213 0.818 0.677 C14 E4K 11 E4K C15 C12 C 0 1 N N N -6.915 5.152 -13.833 -0.173 1.140 1.174 C15 E4K 12 E4K C16 C13 C 0 1 N N N -6.343 6.071 -14.897 -1.204 0.376 0.341 C16 E4K 13 E4K C19 C14 C 0 1 Y N N -6.864 10.053 -13.195 -5.224 1.013 1.430 C19 E4K 14 E4K C20 C15 C 0 1 Y N N -7.142 11.192 -12.451 -6.555 1.194 1.755 C20 E4K 15 E4K C21 C16 C 0 1 Y N N -8.398 11.372 -11.891 -7.532 0.527 1.046 C21 E4K 16 E4K C22 C17 C 0 1 Y N N -9.416 10.442 -12.103 -7.192 -0.327 0.003 C22 E4K 17 E4K C24 C18 C 0 1 N N N -10.200 8.207 -13.060 -5.428 -1.417 -1.444 C24 E4K 18 E4K C27 C19 C 0 1 N N N -10.752 10.664 -11.435 -8.311 -1.028 -0.722 C27 E4K 19 E4K O1 O1 O 0 1 N N N -8.995 3.714 -15.679 2.168 3.238 -1.970 O1 E4K 20 E4K C28 C20 C 0 1 N N N -8.389 2.679 -15.413 1.396 2.657 -1.029 C28 E4K 21 E4K O2 O2 O 0 1 N N N -8.758 1.500 -15.818 0.289 3.099 -0.792 O2 E4K 22 E4K N N1 N 0 1 Y N N -6.508 1.501 -14.378 3.130 0.896 -0.466 N E4K 23 E4K C6 C21 C 0 1 Y N N -4.546 -0.608 -13.330 5.526 -1.041 -0.114 C6 E4K 24 E4K C5 C22 C 0 1 Y N N -5.143 -1.487 -12.419 5.878 -2.080 -0.974 C5 E4K 25 E4K C4 C23 C 0 1 Y N N -5.249 -2.838 -12.710 7.063 -2.018 -1.679 C4 E4K 26 E4K C C24 C 0 1 N N N -3.546 -0.173 -15.645 6.004 1.181 0.961 C E4K 27 E4K C17 C25 C 0 1 N N N -6.347 7.524 -14.448 -2.610 0.702 0.846 C17 E4K 28 E4K O O3 O 0 1 N N N -7.687 7.939 -14.110 -3.573 -0.011 0.067 O E4K 29 E4K C18 C26 C 0 1 Y N N -7.862 9.100 -13.394 -4.881 0.168 0.388 C18 E4K 30 E4K C23 C27 C 0 1 Y N N -9.137 9.258 -12.820 -5.869 -0.508 -0.326 C23 E4K 31 E4K C25 C28 C 0 1 N N N -11.402 8.327 -12.122 -6.549 -2.377 -1.832 C25 E4K 32 E4K C26 C29 C 0 1 N N N -11.858 9.761 -11.960 -7.827 -1.564 -2.068 C26 E4K 33 E4K H1 H1 H 0 1 N N N -3.857 -2.850 -15.779 8.215 0.956 -0.571 H1 E4K 34 E4K H2 H2 H 0 1 N N N -4.916 -4.366 -14.162 8.827 -0.883 -2.086 H2 E4K 35 E4K H3 H3 H 0 1 N N N -2.737 0.707 -11.765 4.840 -2.804 1.802 H3 E4K 36 E4K H4 H4 H 0 1 N N N -2.612 3.121 -11.323 2.741 -2.909 3.073 H4 E4K 37 E4K H5 H5 H 0 1 N N N -4.415 4.626 -12.080 0.958 -1.297 2.665 H5 E4K 38 E4K H6 H6 H 0 1 N N N -6.586 5.513 -12.848 -0.261 0.845 2.220 H6 E4K 39 E4K H7 H7 H 0 1 N N N -8.013 5.194 -13.891 -0.352 2.211 1.082 H7 E4K 40 E4K H8 H8 H 0 1 N N N -6.949 5.979 -15.811 -1.115 0.670 -0.705 H8 E4K 41 E4K H9 H9 H 0 1 N N N -5.308 5.767 -15.111 -1.024 -0.695 0.433 H9 E4K 42 E4K H10 H10 H 0 1 N N N -5.881 9.906 -13.617 -4.455 1.532 1.983 H10 E4K 43 E4K H11 H11 H 0 1 N N N -6.377 11.941 -12.308 -6.830 1.857 2.563 H11 E4K 44 E4K H12 H12 H 0 1 N N N -8.590 12.244 -11.283 -8.571 0.669 1.303 H12 E4K 45 E4K H13 H13 H 0 1 N N N -10.556 8.303 -14.096 -5.163 -0.815 -2.313 H13 E4K 46 E4K H14 H14 H 0 1 N N N -9.746 7.215 -12.919 -4.556 -1.985 -1.122 H14 E4K 47 E4K H15 H15 H 0 1 N N N -10.636 10.479 -10.357 -8.671 -1.857 -0.113 H15 E4K 48 E4K H16 H16 H 0 1 N N N -11.052 11.710 -11.598 -9.127 -0.324 -0.888 H16 E4K 49 E4K H17 H17 H 0 1 N N N -9.753 3.509 -16.213 1.797 4.004 -2.430 H17 E4K 50 E4K H18 H18 H 0 1 N N N -6.765 0.612 -14.758 3.809 1.183 -1.097 H18 E4K 51 E4K H19 H19 H 0 1 N N N -5.524 -1.109 -11.482 5.224 -2.932 -1.088 H19 E4K 52 E4K H20 H20 H 0 1 N N N -5.676 -3.515 -11.985 7.336 -2.822 -2.345 H20 E4K 53 E4K H21 H21 H 0 1 N N N -4.360 0.199 -16.284 6.402 0.975 1.955 H21 E4K 54 E4K H22 H22 H 0 1 N N N -3.041 0.677 -15.163 6.424 2.115 0.588 H22 E4K 55 E4K H23 H23 H 0 1 N N N -2.822 -0.729 -16.259 4.919 1.266 1.014 H23 E4K 56 E4K H24 H24 H 0 1 N N N -5.700 7.633 -13.565 -2.699 0.408 1.891 H24 E4K 57 E4K H25 H25 H 0 1 N N N -5.966 8.157 -15.263 -2.790 1.773 0.753 H25 E4K 58 E4K H26 H26 H 0 1 N N N -12.233 7.735 -12.533 -6.276 -2.911 -2.742 H26 E4K 59 E4K H27 H27 H 0 1 N N N -11.122 7.930 -11.135 -6.718 -3.089 -1.024 H27 E4K 60 E4K H28 H28 H 0 1 N N N -12.189 10.139 -12.938 -8.593 -2.203 -2.508 H28 E4K 61 E4K H29 H29 H 0 1 N N N -12.700 9.786 -11.253 -7.614 -0.730 -2.737 H29 E4K 62 # 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 E4K O2 C28 DOUB N N 1 E4K O1 C28 SING N N 2 E4K C C1 SING N N 3 E4K C28 C13 SING N N 4 E4K C16 C17 SING N N 5 E4K C16 C15 SING N N 6 E4K C2 C1 DOUB Y N 7 E4K C2 C3 SING Y N 8 E4K C13 N SING Y N 9 E4K C13 C14 DOUB Y N 10 E4K C1 C6 SING Y N 11 E4K C17 O SING N N 12 E4K N C12 SING Y N 13 E4K O C18 SING N N 14 E4K C14 C15 SING N N 15 E4K C14 C11 SING Y N 16 E4K C3 C4 DOUB Y N 17 E4K C12 C11 DOUB Y N 18 E4K C12 C7 SING Y N 19 E4K C18 C19 DOUB Y N 20 E4K C18 C23 SING Y N 21 E4K C6 C7 SING N N 22 E4K C6 C5 DOUB Y N 23 E4K C11 C10 SING Y N 24 E4K C19 C20 SING Y N 25 E4K C24 C23 SING N N 26 E4K C24 C25 SING N N 27 E4K C7 C8 DOUB Y N 28 E4K C23 C22 DOUB Y N 29 E4K C4 C5 SING Y N 30 E4K C20 C21 DOUB Y N 31 E4K C10 C9 DOUB Y N 32 E4K C8 C9 SING Y N 33 E4K C25 C26 SING N N 34 E4K C22 C21 SING Y N 35 E4K C22 C27 SING N N 36 E4K C26 C27 SING N N 37 E4K C2 H1 SING N N 38 E4K C3 H2 SING N N 39 E4K C8 H3 SING N N 40 E4K C9 H4 SING N N 41 E4K C10 H5 SING N N 42 E4K C15 H6 SING N N 43 E4K C15 H7 SING N N 44 E4K C16 H8 SING N N 45 E4K C16 H9 SING N N 46 E4K C19 H10 SING N N 47 E4K C20 H11 SING N N 48 E4K C21 H12 SING N N 49 E4K C24 H13 SING N N 50 E4K C24 H14 SING N N 51 E4K C27 H15 SING N N 52 E4K C27 H16 SING N N 53 E4K O1 H17 SING N N 54 E4K N H18 SING N N 55 E4K C5 H19 SING N N 56 E4K C4 H20 SING N N 57 E4K C H21 SING N N 58 E4K C H22 SING N N 59 E4K C H23 SING N N 60 E4K C17 H24 SING N N 61 E4K C17 H25 SING N N 62 E4K C25 H26 SING N N 63 E4K C25 H27 SING N N 64 E4K C26 H28 SING N N 65 E4K C26 H29 SING N N 66 # 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 E4K InChI InChI 1.03 "InChI=1S/C29H29NO3/c1-19-9-2-4-12-21(19)23-14-7-15-24-25(28(29(31)32)30-27(23)24)16-8-18-33-26-17-6-11-20-10-3-5-13-22(20)26/h2,4,6-7,9,11-12,14-15,17,30H,3,5,8,10,13,16,18H2,1H3,(H,31,32)" E4K InChIKey InChI 1.03 XMMADTDLICKLMQ-UHFFFAOYSA-N E4K SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1c2cccc3c(CCCOc4cccc5CCCCc45)c([nH]c23)C(O)=O" E4K SMILES CACTVS 3.385 "Cc1ccccc1c2cccc3c(CCCOc4cccc5CCCCc45)c([nH]c23)C(O)=O" E4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1c2cccc3c2[nH]c(c3CCCOc4cccc5c4CCCC5)C(=O)O" E4K SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1c2cccc3c2[nH]c(c3CCCOc4cccc5c4CCCC5)C(=O)O" # 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 E4K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E4K "Create component" 2018-02-19 RCSB E4K "Initial release" 2018-12-26 RCSB #