data_J3E # _chem_comp.id J3E _chem_comp.name "7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H25 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-17 _chem_comp.pdbx_modified_date 2019-06-07 _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 439.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J3E _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 6QFQ _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 J3E C1 C1 C 0 1 Y N N 15.064 -19.954 13.782 6.628 -0.087 -0.257 C1 J3E 1 J3E C3 C2 C 0 1 Y N N 14.426 -17.769 14.385 5.765 -1.635 1.108 C3 J3E 2 J3E C7 C3 C 0 1 Y N N 11.695 -20.145 13.737 4.045 -1.725 -1.828 C7 J3E 3 J3E C8 C4 C 0 1 Y N N 10.425 -20.619 14.075 2.861 -1.724 -2.549 C8 J3E 4 J3E C9 C5 C 0 1 Y N N 9.963 -20.642 15.391 1.843 -0.877 -2.218 C9 J3E 5 J3E C10 C6 C 0 1 Y N N 10.789 -20.179 16.406 1.987 0.006 -1.139 C10 J3E 6 J3E C11 C7 C 0 1 Y N N 10.602 -20.071 17.867 1.138 0.981 -0.562 C11 J3E 7 J3E C12 C8 C 0 1 N N N 9.398 -20.458 18.692 -0.255 1.329 -1.019 C12 J3E 8 J3E C13 C9 C 0 1 N N N 9.657 -21.796 19.373 -1.268 0.449 -0.284 C13 J3E 9 J3E C14 C10 C 0 1 N N N 9.474 -22.951 18.394 -2.683 0.803 -0.748 C14 J3E 10 J3E C15 C11 C 0 1 Y N N 7.879 -23.693 16.730 -4.940 0.169 -0.361 C15 J3E 11 J3E C16 C12 C 0 1 Y N N 8.754 -24.695 16.323 -5.308 1.110 -1.281 C16 J3E 12 J3E C19 C13 C 0 1 Y N N 6.169 -24.673 15.122 -7.293 -0.397 -0.054 C19 J3E 13 J3E C20 C14 C 0 1 Y N N 4.905 -24.648 14.546 -8.282 -1.173 0.576 C20 J3E 14 J3E C21 C15 C 0 1 Y N N 4.000 -23.661 14.927 -7.918 -2.114 1.489 C21 J3E 15 J3E C22 C16 C 0 1 Y N N 4.335 -22.696 15.875 -6.578 -2.323 1.809 C22 J3E 16 J3E C24 C17 C 0 1 Y N N 6.522 -23.647 16.128 -5.931 -0.609 0.272 C24 J3E 17 J3E C27 C18 C 0 1 N N N 12.116 -19.217 19.775 1.282 2.606 1.352 C27 J3E 18 J3E O1 O1 O 0 1 N N N 13.059 -18.469 20.112 0.165 3.049 1.168 O1 J3E 19 J3E O2 O2 O 0 1 N N N 11.354 -19.743 20.615 2.042 3.089 2.356 O2 J3E 20 J3E C25 C19 C 0 1 Y N N 11.892 -19.489 18.327 1.805 1.546 0.479 C25 J3E 21 J3E N2 N1 N 0 1 Y N N 12.723 -19.283 17.283 3.053 0.963 0.586 N2 J3E 22 J3E C26 C20 C 0 1 Y N N 12.146 -19.663 16.123 3.184 0.015 -0.399 C26 J3E 23 J3E C6 C21 C 0 1 Y N N 12.578 -19.665 14.702 4.218 -0.863 -0.755 C6 J3E 24 J3E C5 C22 C 0 1 Y N N 13.928 -19.165 14.317 5.488 -0.869 0.012 C5 J3E 25 J3E C4 C23 C 0 1 N N N 13.660 -16.565 14.863 4.836 -2.628 1.757 C4 J3E 26 J3E N1 N2 N 0 1 Y N N 15.702 -17.787 13.936 7.021 -1.343 1.503 N1 J3E 27 J3E N N3 N 0 1 Y N N 16.078 -19.098 13.576 7.538 -0.373 0.635 N J3E 28 J3E C C24 C 0 1 N N N 15.079 -21.437 13.520 6.774 0.904 -1.383 C J3E 29 J3E O O3 O 0 1 N N N 8.261 -22.769 17.666 -3.629 -0.020 -0.062 O J3E 30 J3E C23 C25 C 0 1 Y N N 5.589 -22.681 16.479 -5.594 -1.590 1.219 C23 J3E 31 J3E C18 C26 C 0 1 Y N N 7.110 -25.636 14.777 -7.631 0.584 -1.002 C18 J3E 32 J3E C17 C27 C 0 1 Y N N 8.372 -25.640 15.369 -6.648 1.314 -1.598 C17 J3E 33 J3E H1 H1 H 0 1 N N N 12.000 -20.151 12.701 4.839 -2.405 -2.102 H1 J3E 34 J3E H2 H2 H 0 1 N N N 9.778 -20.980 13.289 2.742 -2.401 -3.382 H2 J3E 35 J3E H3 H3 H 0 1 N N N 8.975 -21.015 15.617 0.926 -0.887 -2.788 H3 J3E 36 J3E H4 H4 H 0 1 N N N 9.214 -19.688 19.455 -0.458 2.377 -0.800 H4 J3E 37 J3E H5 H5 H 0 1 N N N 8.518 -20.544 18.038 -0.339 1.160 -2.092 H5 J3E 38 J3E H6 H6 H 0 1 N N N 8.952 -21.917 20.208 -1.066 -0.599 -0.503 H6 J3E 39 J3E H7 H7 H 0 1 N N N 10.687 -21.810 19.758 -1.186 0.618 0.789 H7 J3E 40 J3E H8 H8 H 0 1 N N N 9.429 -23.899 18.950 -2.886 1.851 -0.529 H8 J3E 41 J3E H9 H9 H 0 1 N N N 10.322 -22.976 17.694 -2.766 0.633 -1.822 H9 J3E 42 J3E H10 H10 H 0 1 N N N 9.744 -24.743 16.752 -4.549 1.703 -1.768 H10 J3E 43 J3E H11 H11 H 0 1 N N N 4.627 -25.387 13.809 -9.324 -1.022 0.338 H11 J3E 44 J3E H12 H12 H 0 1 N N N 3.018 -23.643 14.478 -8.679 -2.709 1.972 H12 J3E 45 J3E H13 H13 H 0 1 N N N 3.608 -21.945 16.146 -6.316 -3.076 2.538 H13 J3E 46 J3E H14 H14 H 0 1 N N N 11.616 -19.480 21.489 1.655 3.786 2.903 H14 J3E 47 J3E H15 H15 H 0 1 N N N 13.644 -18.900 17.359 3.726 1.188 1.247 H15 J3E 48 J3E H16 H16 H 0 1 N N N 13.135 -16.103 14.014 4.977 -3.609 1.303 H16 J3E 49 J3E H17 H17 H 0 1 N N N 12.927 -16.875 15.623 5.054 -2.686 2.824 H17 J3E 50 J3E H18 H18 H 0 1 N N N 14.358 -15.837 15.302 3.804 -2.307 1.615 H18 J3E 51 J3E H19 H19 H 0 1 N N N 16.295 -16.984 13.869 7.486 -1.736 2.258 H19 J3E 52 J3E H20 H20 H 0 1 N N N 16.063 -21.730 13.125 6.442 1.887 -1.048 H20 J3E 53 J3E H21 H21 H 0 1 N N N 14.885 -21.977 14.458 7.820 0.958 -1.687 H21 J3E 54 J3E H22 H22 H 0 1 N N N 14.300 -21.687 12.785 6.166 0.585 -2.230 H22 J3E 55 J3E H23 H23 H 0 1 N N N 5.833 -21.927 17.212 -4.560 -1.762 1.478 H23 J3E 56 J3E H24 H24 H 0 1 N N N 6.861 -26.388 14.043 -8.665 0.755 -1.260 H24 J3E 57 J3E H25 H25 H 0 1 N N N 9.080 -26.402 15.079 -6.913 2.067 -2.326 H25 J3E 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 J3E C C1 SING N N 1 J3E N C1 DOUB Y N 2 J3E N N1 SING Y N 3 J3E C7 C8 DOUB Y N 4 J3E C7 C6 SING Y N 5 J3E C1 C5 SING Y N 6 J3E N1 C3 SING Y N 7 J3E C8 C9 SING Y N 8 J3E C5 C3 DOUB Y N 9 J3E C5 C6 SING N N 10 J3E C3 C4 SING N N 11 J3E C20 C21 DOUB Y N 12 J3E C20 C19 SING Y N 13 J3E C6 C26 DOUB Y N 14 J3E C18 C19 DOUB Y N 15 J3E C18 C17 SING Y N 16 J3E C21 C22 SING Y N 17 J3E C19 C24 SING Y N 18 J3E C17 C16 DOUB Y N 19 J3E C9 C10 DOUB Y N 20 J3E C22 C23 DOUB Y N 21 J3E C26 C10 SING Y N 22 J3E C26 N2 SING Y N 23 J3E C24 C23 SING Y N 24 J3E C24 C15 DOUB Y N 25 J3E C16 C15 SING Y N 26 J3E C10 C11 SING Y N 27 J3E C15 O SING N N 28 J3E N2 C25 SING Y N 29 J3E O C14 SING N N 30 J3E C11 C25 DOUB Y N 31 J3E C11 C12 SING N N 32 J3E C25 C27 SING N N 33 J3E C14 C13 SING N N 34 J3E C12 C13 SING N N 35 J3E C27 O1 DOUB N N 36 J3E C27 O2 SING N N 37 J3E C7 H1 SING N N 38 J3E C8 H2 SING N N 39 J3E C9 H3 SING N N 40 J3E C12 H4 SING N N 41 J3E C12 H5 SING N N 42 J3E C13 H6 SING N N 43 J3E C13 H7 SING N N 44 J3E C14 H8 SING N N 45 J3E C14 H9 SING N N 46 J3E C16 H10 SING N N 47 J3E C20 H11 SING N N 48 J3E C21 H12 SING N N 49 J3E C22 H13 SING N N 50 J3E O2 H14 SING N N 51 J3E N2 H15 SING N N 52 J3E C4 H16 SING N N 53 J3E C4 H17 SING N N 54 J3E C4 H18 SING N N 55 J3E N1 H19 SING N N 56 J3E C H20 SING N N 57 J3E C H21 SING N N 58 J3E C H22 SING N N 59 J3E C23 H23 SING N N 60 J3E C18 H24 SING N N 61 J3E C17 H25 SING N N 62 # # 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 J3E InChI InChI 1.03 "InChI=1S/C27H25N3O3/c1-16-24(17(2)30-29-16)22-12-6-11-20-21(26(27(31)32)28-25(20)22)13-7-15-33-23-14-5-9-18-8-3-4-10-19(18)23/h3-6,8-12,14,28H,7,13,15H2,1-2H3,(H,29,30)(H,31,32)" J3E InChIKey InChI 1.03 MXUJPYKOCHOAAY-UHFFFAOYSA-N J3E SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O" J3E SMILES CACTVS 3.385 "Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O" J3E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n[nH]1)C)c2cccc3c2[nH]c(c3CCCOc4cccc5c4cccc5)C(=O)O" J3E SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n[nH]1)C)c2cccc3c2[nH]c(c3CCCOc4cccc5c4cccc5)C(=O)O" # _pdbx_chem_comp_identifier.comp_id J3E _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 "7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-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 J3E "Create component" 2019-01-17 EBI J3E "Initial release" 2019-06-12 RCSB ##