data_RTF # _chem_comp.id RTF _chem_comp.name "3-[[6-(3,5-dimethylpyridin-2-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-02 _chem_comp.pdbx_modified_date 2018-10-12 _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 403.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RTF _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 5Z6S _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 RTF C1 C1 C 0 1 Y N N 10.517 49.439 91.925 -3.528 -1.425 -0.380 C1 RTF 1 RTF C2 C2 C 0 1 Y N N 9.901 48.736 90.885 -2.524 -1.143 0.529 C2 RTF 2 RTF C3 C3 C 0 1 Y N N 12.131 50.363 90.367 -1.929 -2.292 -1.939 C3 RTF 3 RTF C4 C4 C 0 1 Y N N 11.633 50.254 91.667 -3.222 -2.002 -1.610 C4 RTF 4 RTF C5 C5 C 0 1 Y N N 11.524 49.674 89.353 -0.899 -2.009 -1.037 C5 RTF 5 RTF C6 C6 C 0 1 Y N N 10.389 48.846 89.615 -1.206 -1.433 0.207 C6 RTF 6 RTF N7 N1 N 0 1 Y N N 10.001 48.288 88.403 -0.000 -1.277 0.862 N7 RTF 7 RTF C8 C7 C 0 1 Y N N 10.856 48.763 87.492 0.974 -1.743 0.034 C8 RTF 8 RTF N9 N2 N 0 1 Y N N 11.780 49.586 87.989 0.449 -2.172 -1.077 N9 RTF 9 RTF C10 C8 C 0 1 N N N 8.862 47.370 88.252 0.194 -0.713 2.200 C10 RTF 10 RTF C11 C9 C 0 1 N N N 10.788 48.407 86.021 2.446 -1.761 0.356 C11 RTF 11 RTF O12 O1 O 0 1 N N N 9.454 48.551 85.553 3.044 -0.538 -0.079 O12 RTF 12 RTF O13 O2 O 0 1 N N N 10.009 49.328 93.214 -4.821 -1.143 -0.068 O13 RTF 13 RTF C14 C10 C 0 1 Y N N 9.251 49.813 84.975 4.377 -0.392 0.138 C14 RTF 14 RTF C15 C11 C 0 1 Y N N 7.968 50.171 84.567 5.020 0.769 -0.259 C15 RTF 15 RTF C16 C12 C 0 1 Y N N 7.732 51.416 83.989 6.389 0.915 -0.033 C16 RTF 16 RTF C17 C13 C 0 1 Y N N 8.784 52.310 83.817 7.102 -0.110 0.592 C17 RTF 17 RTF C18 C14 C 0 1 Y N N 10.067 51.960 84.222 6.451 -1.262 0.983 C18 RTF 18 RTF C19 C15 C 0 1 Y N N 10.303 50.716 84.799 5.094 -1.404 0.764 C19 RTF 19 RTF C20 C16 C 0 1 N N N 6.379 51.782 83.563 7.082 2.150 -0.454 C20 RTF 20 RTF O21 O3 O 0 1 N N N 5.520 50.958 83.461 8.404 2.289 -0.235 O21 RTF 21 RTF O22 O4 O 0 1 N N N 6.193 53.095 83.296 6.460 3.040 -0.998 O22 RTF 22 RTF C23 C17 C 0 1 Y N N 10.859 48.639 94.079 -5.194 0.161 -0.016 C23 RTF 23 RTF C24 C18 C 0 1 Y N N 10.793 48.962 95.431 -6.471 0.494 0.419 C24 RTF 24 RTF C25 C19 C 0 1 Y N N 11.623 48.294 96.316 -6.838 1.827 0.467 C25 RTF 25 RTF C26 C20 C 0 1 Y N N 12.490 47.331 95.835 -5.911 2.784 0.078 C26 RTF 26 RTF C27 C21 C 0 1 Y N N 12.487 47.075 94.472 -4.660 2.381 -0.343 C27 RTF 27 RTF N28 N3 N 0 1 Y N N 11.695 47.704 93.591 -4.336 1.102 -0.373 N28 RTF 28 RTF C29 C22 C 0 1 N N N 9.838 50.013 95.918 -7.443 -0.581 0.831 C29 RTF 29 RTF C30 C23 C 0 1 N N N 13.406 46.584 96.761 -6.267 4.248 0.114 C30 RTF 30 RTF H1 H1 H 0 1 N N N 9.044 48.110 91.085 -2.765 -0.700 1.484 H1 RTF 31 RTF H2 H2 H 0 1 N N N 12.989 50.987 90.164 -1.703 -2.740 -2.895 H2 RTF 32 RTF H3 H3 H 0 1 N N N 12.105 50.795 92.474 -4.015 -2.221 -2.309 H3 RTF 33 RTF H4 H4 H 0 1 N N N 8.389 47.207 89.232 0.141 -1.510 2.942 H4 RTF 34 RTF H5 H5 H 0 1 N N N 8.128 47.807 87.559 1.171 -0.231 2.253 H5 RTF 35 RTF H6 H6 H 0 1 N N N 9.217 46.409 87.852 -0.585 0.023 2.401 H6 RTF 36 RTF H7 H7 H 0 1 N N N 11.114 47.366 85.882 2.581 -1.868 1.433 H7 RTF 37 RTF H8 H8 H 0 1 N N N 11.449 49.077 85.452 2.920 -2.599 -0.155 H8 RTF 38 RTF H9 H9 H 0 1 N N N 7.150 49.478 84.700 4.463 1.558 -0.742 H9 RTF 39 RTF H10 H10 H 0 1 N N N 8.604 53.276 83.369 8.162 -0.002 0.768 H10 RTF 40 RTF H11 H11 H 0 1 N N N 10.883 52.655 84.088 7.004 -2.055 1.466 H11 RTF 41 RTF H12 H12 H 0 1 N N N 11.301 50.448 85.112 4.590 -2.308 1.072 H12 RTF 42 RTF H13 H13 H 0 1 N N N 4.716 51.372 83.171 8.813 3.114 -0.528 H13 RTF 43 RTF H14 H14 H 0 1 N N N 11.593 48.523 97.371 -7.824 2.116 0.800 H14 RTF 44 RTF H15 H15 H 0 1 N N N 13.165 46.322 94.097 -3.935 3.122 -0.647 H15 RTF 45 RTF H16 H16 H 0 1 N N N 8.876 49.545 96.174 -7.333 -0.782 1.896 H16 RTF 46 RTF H17 H17 H 0 1 N N N 10.256 50.503 96.810 -8.460 -0.249 0.626 H17 RTF 47 RTF H18 H18 H 0 1 N N N 9.682 50.762 95.127 -7.238 -1.492 0.267 H18 RTF 48 RTF H19 H19 H 0 1 N N N 14.359 47.126 96.850 -6.009 4.661 1.089 H19 RTF 49 RTF H20 H20 H 0 1 N N N 12.937 46.501 97.753 -5.713 4.776 -0.662 H20 RTF 50 RTF H21 H21 H 0 1 N N N 13.593 45.577 96.359 -7.337 4.367 -0.059 H21 RTF 51 # 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 RTF O22 C20 DOUB N N 1 RTF O21 C20 SING N N 2 RTF C20 C16 SING N N 3 RTF C17 C16 DOUB Y N 4 RTF C17 C18 SING Y N 5 RTF C16 C15 SING Y N 6 RTF C18 C19 DOUB Y N 7 RTF C15 C14 DOUB Y N 8 RTF C19 C14 SING Y N 9 RTF C14 O12 SING N N 10 RTF O12 C11 SING N N 11 RTF C11 C8 SING N N 12 RTF C8 N9 DOUB Y N 13 RTF C8 N7 SING Y N 14 RTF N9 C5 SING Y N 15 RTF C10 N7 SING N N 16 RTF N7 C6 SING Y N 17 RTF C5 C6 DOUB Y N 18 RTF C5 C3 SING Y N 19 RTF C6 C2 SING Y N 20 RTF C3 C4 DOUB Y N 21 RTF C2 C1 DOUB Y N 22 RTF C4 C1 SING Y N 23 RTF C1 O13 SING N N 24 RTF O13 C23 SING N N 25 RTF N28 C23 DOUB Y N 26 RTF N28 C27 SING Y N 27 RTF C23 C24 SING Y N 28 RTF C27 C26 DOUB Y N 29 RTF C24 C29 SING N N 30 RTF C24 C25 DOUB Y N 31 RTF C26 C25 SING Y N 32 RTF C26 C30 SING N N 33 RTF C2 H1 SING N N 34 RTF C3 H2 SING N N 35 RTF C4 H3 SING N N 36 RTF C10 H4 SING N N 37 RTF C10 H5 SING N N 38 RTF C10 H6 SING N N 39 RTF C11 H7 SING N N 40 RTF C11 H8 SING N N 41 RTF C15 H9 SING N N 42 RTF C17 H10 SING N N 43 RTF C18 H11 SING N N 44 RTF C19 H12 SING N N 45 RTF O21 H13 SING N N 46 RTF C25 H14 SING N N 47 RTF C27 H15 SING N N 48 RTF C29 H16 SING N N 49 RTF C29 H17 SING N N 50 RTF C29 H18 SING N N 51 RTF C30 H19 SING N N 52 RTF C30 H20 SING N N 53 RTF C30 H21 SING N N 54 # 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 RTF InChI InChI 1.03 "InChI=1S/C23H21N3O4/c1-14-9-15(2)22(24-12-14)30-18-7-8-19-20(11-18)26(3)21(25-19)13-29-17-6-4-5-16(10-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)" RTF InChIKey InChI 1.03 GEGLFSVXCSGSOB-UHFFFAOYSA-N RTF SMILES_CANONICAL CACTVS 3.385 "Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ncc(C)cc4C)cc13" RTF SMILES CACTVS 3.385 "Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ncc(C)cc4C)cc13" RTF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(nc1)Oc2ccc3c(c2)n(c(n3)COc4cccc(c4)C(=O)O)C)C" RTF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(nc1)Oc2ccc3c(c2)n(c(n3)COc4cccc(c4)C(=O)O)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 RTF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[6-(3,5-dimethylpyridin-2-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic 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 RTF "Create component" 2018-02-02 PDBJ RTF "Initial release" 2018-10-17 RCSB #