data_4U8 # _chem_comp.id 4U8 _chem_comp.name "5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 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 2015-05-27 _chem_comp.pdbx_modified_date 2015-06-05 _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 427.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4U8 _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 4YL1 _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 4U8 O1 O1 O 0 1 N N N 11.533 15.597 33.716 6.338 2.072 0.519 O1 4U8 1 4U8 C7 C1 C 0 1 Y N N 17.513 16.689 23.199 -6.009 -0.679 -0.148 C7 4U8 2 4U8 O2 O2 O 0 1 N N N 17.161 17.211 33.731 4.086 -2.725 0.113 O2 4U8 3 4U8 C6 C2 C 0 1 Y N N 18.147 17.845 22.690 -6.501 0.612 -0.078 C6 4U8 4 4U8 C1 C3 C 0 1 Y N N 15.813 16.866 27.257 -1.426 1.023 0.127 C1 4U8 5 4U8 N1 N1 N 0 1 Y N N 16.168 17.301 31.005 1.730 -0.958 0.110 N1 4U8 6 4U8 C5 C4 C 0 1 Y N N 18.388 18.886 23.611 -5.634 1.684 0.024 C5 4U8 7 4U8 C4 C5 C 0 1 Y N N 18.021 18.775 24.963 -4.271 1.471 0.057 C4 4U8 8 4U8 C3 C6 C 0 1 Y N N 17.393 17.619 25.458 -3.769 0.173 -0.013 C3 4U8 9 4U8 C2 C7 C 0 1 Y N N 17.008 17.500 26.878 -2.304 -0.062 0.023 C2 4U8 10 4U8 O3 O3 O 0 1 N N N 18.360 19.060 33.338 2.681 -4.436 -0.062 O3 4U8 11 4U8 C28 C8 C 0 1 N N N 17.596 18.206 32.921 2.841 -3.234 0.021 C28 4U8 12 4U8 C16 C9 C 0 1 Y N N 17.294 17.952 31.529 1.679 -2.337 0.021 C16 4U8 13 4U8 C15 C10 C 0 1 Y N N 18.091 18.324 30.457 0.379 -2.729 -0.065 C15 4U8 14 4U8 C19 C11 C 0 1 Y N N 14.989 16.895 31.707 2.898 -0.190 0.214 C19 4U8 15 4U8 C24 C12 C 0 1 Y N N 14.246 17.817 32.460 3.809 -0.166 -0.834 C24 4U8 16 4U8 C23 C13 C 0 1 Y N N 13.089 17.406 33.143 4.959 0.590 -0.731 C23 4U8 17 4U8 C22 C14 C 0 1 Y N N 12.652 16.078 33.079 5.205 1.327 0.418 C22 4U8 18 4U8 C25 C15 C 0 1 N N N 11.090 14.230 33.652 7.170 2.147 -0.640 C25 4U8 19 4U8 C27 C16 C 0 1 N N N 11.808 13.379 34.698 7.997 3.433 -0.593 C27 4U8 20 4U8 C26 C17 C 0 1 N N N 9.595 14.258 33.961 8.108 0.938 -0.673 C26 4U8 21 4U8 C21 C18 C 0 1 Y N N 13.398 15.163 32.318 4.295 1.304 1.466 C21 4U8 22 4U8 C20 C19 C 0 1 Y N N 14.557 15.562 31.640 3.142 0.551 1.362 C20 4U8 23 4U8 C17 C20 C 0 1 Y N N 16.280 17.272 29.606 0.446 -0.464 0.097 C17 4U8 24 4U8 C18 C21 C 0 1 Y N N 15.436 16.744 28.603 -0.076 0.826 0.161 C18 4U8 25 4U8 C14 C22 C 0 1 Y N N 17.476 17.908 29.258 -0.427 -1.566 -0.013 C14 4U8 26 4U8 C13 C23 C 0 1 Y N N 17.837 18.020 27.895 -1.810 -1.355 -0.047 C13 4U8 27 4U8 C8 C24 C 0 1 Y N N 17.149 16.577 24.549 -4.647 -0.903 -0.115 C8 4U8 28 4U8 C9 C25 C 0 1 N N N 18.541 17.942 21.195 -7.989 0.850 -0.115 C9 4U8 29 4U8 C12 C26 C 0 1 N N N 19.937 18.558 20.937 -8.649 0.137 1.067 C12 4U8 30 4U8 C11 C27 C 0 1 N N N 18.565 16.546 20.528 -8.267 2.352 -0.024 C11 4U8 31 4U8 C10 C28 C 0 1 N N N 17.521 18.831 20.450 -8.561 0.304 -1.424 C10 4U8 32 4U8 H1 H1 H 0 1 N N N 17.303 15.868 22.529 -6.691 -1.513 -0.223 H1 4U8 33 4U8 H2 H2 H 0 1 N N N 17.541 17.317 34.595 4.820 -3.355 0.109 H2 4U8 34 4U8 H3 H3 H 0 1 N N N 15.167 16.462 26.492 -1.820 2.027 0.176 H3 4U8 35 4U8 H4 H4 H 0 1 N N N 18.867 19.791 23.268 -6.024 2.690 0.077 H4 4U8 36 4U8 H5 H5 H 0 1 N N N 18.226 19.595 25.636 -3.594 2.309 0.136 H5 4U8 37 4U8 H6 H6 H 0 1 N N N 19.032 18.849 30.529 0.025 -3.746 -0.146 H6 4U8 38 4U8 H7 H7 H 0 1 N N N 14.565 18.847 32.515 3.618 -0.739 -1.729 H7 4U8 39 4U8 H8 H8 H 0 1 N N N 12.530 18.124 33.725 5.668 0.609 -1.546 H8 4U8 40 4U8 H9 H9 H 0 1 N N N 11.256 13.807 32.650 6.548 2.148 -1.535 H9 4U8 41 4U8 H10 H10 H 0 1 N N N 11.455 12.339 34.631 8.619 3.432 0.302 H10 4U8 42 4U8 H11 H11 H 0 1 N N N 12.892 13.410 34.514 8.632 3.490 -1.477 H11 4U8 43 4U8 H12 H12 H 0 1 N N N 11.595 13.775 35.702 7.329 4.294 -0.570 H12 4U8 44 4U8 H13 H13 H 0 1 N N N 9.194 13.234 33.927 8.731 0.938 0.222 H13 4U8 45 4U8 H14 H14 H 0 1 N N N 9.436 14.681 34.964 7.519 0.022 -0.707 H14 4U8 46 4U8 H15 H15 H 0 1 N N N 9.078 14.879 33.215 8.743 0.995 -1.557 H15 4U8 47 4U8 H16 H16 H 0 1 N N N 13.073 14.135 32.255 4.488 1.877 2.361 H16 4U8 48 4U8 H17 H17 H 0 1 N N N 15.119 14.842 31.064 2.432 0.536 2.176 H17 4U8 49 4U8 H18 H18 H 0 1 N N N 14.512 16.252 28.869 0.590 1.672 0.237 H18 4U8 50 4U8 H19 H19 H 0 1 N N N 18.761 18.511 27.628 -2.487 -2.193 -0.126 H19 4U8 51 4U8 H20 H20 H 0 1 N N N 16.672 15.672 24.896 -4.264 -1.912 -0.165 H20 4U8 52 4U8 H21 H21 H 0 1 N N N 20.703 17.958 21.449 -8.241 0.526 2.000 H21 4U8 53 4U8 H22 H22 H 0 1 N N N 20.140 18.566 19.856 -9.725 0.310 1.041 H22 4U8 54 4U8 H23 H23 H 0 1 N N N 19.960 19.588 21.322 -8.451 -0.933 1.002 H23 4U8 55 4U8 H24 H24 H 0 1 N N N 19.288 15.902 21.050 -7.797 2.860 -0.866 H24 4U8 56 4U8 H25 H25 H 0 1 N N N 17.564 16.095 20.587 -9.343 2.525 -0.050 H25 4U8 57 4U8 H26 H26 H 0 1 N N N 18.860 16.649 19.473 -7.859 2.741 0.909 H26 4U8 58 4U8 H27 H27 H 0 1 N N N 17.494 19.828 20.915 -8.363 -0.766 -1.489 H27 4U8 59 4U8 H28 H28 H 0 1 N N N 17.819 18.926 19.395 -9.637 0.477 -1.451 H28 4U8 60 4U8 H29 H29 H 0 1 N N N 16.523 18.372 20.509 -8.091 0.812 -2.266 H29 4U8 61 # 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 4U8 C10 C9 SING N N 1 4U8 C11 C9 SING N N 2 4U8 C12 C9 SING N N 3 4U8 C9 C6 SING N N 4 4U8 C6 C7 DOUB Y N 5 4U8 C6 C5 SING Y N 6 4U8 C7 C8 SING Y N 7 4U8 C5 C4 DOUB Y N 8 4U8 C8 C3 DOUB Y N 9 4U8 C4 C3 SING Y N 10 4U8 C3 C2 SING N N 11 4U8 C2 C1 DOUB Y N 12 4U8 C2 C13 SING Y N 13 4U8 C1 C18 SING Y N 14 4U8 C13 C14 DOUB Y N 15 4U8 C18 C17 DOUB Y N 16 4U8 C14 C17 SING Y N 17 4U8 C14 C15 SING Y N 18 4U8 C17 N1 SING Y N 19 4U8 C15 C16 DOUB Y N 20 4U8 N1 C16 SING Y N 21 4U8 N1 C19 SING N N 22 4U8 C16 C28 SING N N 23 4U8 C20 C19 DOUB Y N 24 4U8 C20 C21 SING Y N 25 4U8 C19 C24 SING Y N 26 4U8 C21 C22 DOUB Y N 27 4U8 C24 C23 DOUB Y N 28 4U8 C28 O3 DOUB N N 29 4U8 C28 O2 SING N N 30 4U8 C22 C23 SING Y N 31 4U8 C22 O1 SING N N 32 4U8 C25 O1 SING N N 33 4U8 C25 C26 SING N N 34 4U8 C25 C27 SING N N 35 4U8 C7 H1 SING N N 36 4U8 O2 H2 SING N N 37 4U8 C1 H3 SING N N 38 4U8 C5 H4 SING N N 39 4U8 C4 H5 SING N N 40 4U8 C15 H6 SING N N 41 4U8 C24 H7 SING N N 42 4U8 C23 H8 SING N N 43 4U8 C25 H9 SING N N 44 4U8 C27 H10 SING N N 45 4U8 C27 H11 SING N N 46 4U8 C27 H12 SING N N 47 4U8 C26 H13 SING N N 48 4U8 C26 H14 SING N N 49 4U8 C26 H15 SING N N 50 4U8 C21 H16 SING N N 51 4U8 C20 H17 SING N N 52 4U8 C18 H18 SING N N 53 4U8 C13 H19 SING N N 54 4U8 C8 H20 SING N N 55 4U8 C12 H21 SING N N 56 4U8 C12 H22 SING N N 57 4U8 C12 H23 SING N N 58 4U8 C11 H24 SING N N 59 4U8 C11 H25 SING N N 60 4U8 C11 H26 SING N N 61 4U8 C10 H27 SING N N 62 4U8 C10 H28 SING N N 63 4U8 C10 H29 SING N N 64 # 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 4U8 SMILES ACDLabs 12.01 "O(c4ccc(n1c(C(O)=O)cc3c1ccc(c2ccc(cc2)C(C)(C)C)c3)cc4)C(C)C" 4U8 InChI InChI 1.03 "InChI=1S/C28H29NO3/c1-18(2)32-24-13-11-23(12-14-24)29-25-15-8-20(16-21(25)17-26(29)27(30)31)19-6-9-22(10-7-19)28(3,4)5/h6-18H,1-5H3,(H,30,31)" 4U8 InChIKey InChI 1.03 GUMCVDVWBMLUSQ-UHFFFAOYSA-N 4U8 SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1ccc(cc1)n2c(cc3cc(ccc23)c4ccc(cc4)C(C)(C)C)C(O)=O" 4U8 SMILES CACTVS 3.385 "CC(C)Oc1ccc(cc1)n2c(cc3cc(ccc23)c4ccc(cc4)C(C)(C)C)C(O)=O" 4U8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)Oc1ccc(cc1)n2c3ccc(cc3cc2C(=O)O)c4ccc(cc4)C(C)(C)C" 4U8 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)Oc1ccc(cc1)n2c3ccc(cc3cc2C(=O)O)c4ccc(cc4)C(C)(C)C" # 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 4U8 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid" 4U8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)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 4U8 "Create component" 2015-05-27 RCSB 4U8 "Initial release" 2015-06-10 RCSB #