data_RTE # _chem_comp.id RTE _chem_comp.name "3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H16 Cl F N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-[[6-(4-chloro-3-fluoro-phenoxy)-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-30 _chem_comp.pdbx_modified_date 2020-06-17 _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 426.825 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RTE _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 5Z5S _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 RTE C1 C1 C 0 1 Y N N 12.268 47.249 95.315 6.218 -1.664 0.208 C1 RTE 1 RTE C2 C2 C 0 1 Y N N 11.592 48.377 95.737 4.916 -1.553 -0.256 C2 RTE 2 RTE C3 C3 C 0 1 Y N N 10.794 49.106 94.874 4.273 -0.329 -0.224 C3 RTE 3 RTE C4 C4 C 0 1 Y N N 10.681 48.679 93.548 4.932 0.787 0.272 C4 RTE 4 RTE C5 C5 C 0 1 Y N N 11.369 47.530 93.122 6.235 0.672 0.735 C5 RTE 5 RTE C6 C6 C 0 1 Y N N 12.168 46.812 94.011 6.873 -0.554 0.708 C6 RTE 6 RTE O7 O1 O 0 1 N N N 9.884 49.395 92.661 4.303 1.991 0.304 O7 RTE 7 RTE C8 C7 C 0 1 Y N N 10.447 49.449 91.392 3.023 2.054 -0.149 C8 RTE 8 RTE F9 F1 F 0 1 N N N 11.707 48.779 97.012 4.276 -2.640 -0.739 F9 RTE 9 RTE C10 C8 C 0 1 Y N N 9.827 48.780 90.326 1.972 1.849 0.728 C10 RTE 10 RTE C11 C9 C 0 1 Y N N 10.381 48.836 89.072 0.666 1.914 0.261 C11 RTE 11 RTE C12 C10 C 0 1 Y N N 11.587 49.574 88.852 0.420 2.188 -1.095 C12 RTE 12 RTE C13 C11 C 0 1 Y N N 12.196 50.229 89.890 1.496 2.392 -1.963 C13 RTE 13 RTE C14 C12 C 0 1 Y N N 11.632 50.174 91.171 2.775 2.330 -1.491 C14 RTE 14 RTE N15 N1 N 0 1 Y N N 10.011 48.292 87.846 -0.573 1.764 0.851 N15 RTE 15 RTE C16 C13 C 0 1 Y N N 10.942 48.691 86.974 -1.508 1.942 -0.121 C16 RTE 16 RTE N17 N2 N 0 1 Y N N 11.897 49.448 87.505 -0.929 2.190 -1.259 N17 RTE 17 RTE C18 C14 C 0 1 N N N 8.816 47.458 87.645 -0.832 1.467 2.262 C18 RTE 18 RTE C19 C15 C 0 1 N N N 10.922 48.323 85.505 -2.999 1.864 0.089 C19 RTE 19 RTE O20 O2 O 0 1 N N N 9.605 48.433 84.998 -3.439 0.520 -0.116 O20 RTE 20 RTE C21 C16 C 0 1 Y N N 9.376 49.706 84.468 -4.767 0.276 0.036 C21 RTE 21 RTE C22 C17 C 0 1 Y N N 8.077 50.074 84.139 -5.261 -1.004 -0.149 C22 RTE 22 RTE C23 C18 C 0 1 Y N N 7.813 51.331 83.608 -6.626 -1.250 0.009 C23 RTE 23 RTE C24 C19 C 0 1 Y N N 8.853 52.231 83.403 -7.483 -0.204 0.352 C24 RTE 24 RTE C25 C20 C 0 1 Y N N 10.156 51.872 83.729 -6.980 1.068 0.534 C25 RTE 25 RTE C26 C21 C 0 1 Y N N 10.420 50.612 84.260 -5.627 1.309 0.382 C26 RTE 26 RTE C27 C22 C 0 1 N N N 6.439 51.699 83.265 -7.160 -2.614 -0.187 C27 RTE 27 RTE O28 O3 O 0 1 N N N 6.252 52.999 82.943 -6.412 -3.523 -0.486 O28 RTE 28 RTE O29 O4 O 0 1 N N N 5.566 50.884 83.271 -8.478 -2.849 -0.034 O29 RTE 29 RTE CL1 CL1 CL 0 0 N N N 13.259 46.360 96.424 7.024 -3.201 0.168 CL1 RTE 30 RTE H1 H1 H 0 1 N N N 10.270 49.986 95.217 3.259 -0.241 -0.586 H1 RTE 31 RTE H2 H2 H 0 1 N N N 11.278 47.200 92.098 6.749 1.539 1.122 H2 RTE 32 RTE H3 H3 H 0 1 N N N 12.699 45.930 93.684 7.887 -0.643 1.069 H3 RTE 33 RTE H4 H4 H 0 1 N N N 8.917 48.223 90.492 2.167 1.638 1.769 H4 RTE 34 RTE H5 H5 H 0 1 N N N 13.106 50.785 89.721 1.315 2.603 -3.007 H5 RTE 35 RTE H6 H6 H 0 1 N N N 12.108 50.690 91.992 3.603 2.488 -2.166 H6 RTE 36 RTE H7 H7 H 0 1 N N N 8.284 47.342 88.601 -0.920 2.399 2.820 H7 RTE 37 RTE H8 H8 H 0 1 N N N 8.152 47.940 86.912 -1.761 0.902 2.349 H8 RTE 38 RTE H9 H9 H 0 1 N N N 9.118 46.469 87.271 -0.009 0.877 2.667 H9 RTE 39 RTE H10 H10 H 0 1 N N N 11.274 47.288 85.384 -3.238 2.173 1.107 H10 RTE 40 RTE H11 H11 H 0 1 N N N 11.584 49.003 84.950 -3.501 2.523 -0.619 H11 RTE 41 RTE H12 H12 H 0 1 N N N 7.266 49.378 84.297 -4.592 -1.809 -0.415 H12 RTE 42 RTE H13 H13 H 0 1 N N N 8.649 53.208 82.991 -8.540 -0.389 0.475 H13 RTE 43 RTE H14 H14 H 0 1 N N N 10.964 52.571 83.570 -7.645 1.877 0.799 H14 RTE 44 RTE H15 H15 H 0 1 N N N 11.433 50.334 84.512 -5.240 2.307 0.526 H15 RTE 45 RTE H16 H16 H 0 1 N N N 4.747 51.295 83.019 -8.781 -3.756 -0.172 H16 RTE 46 # # 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 RTE O28 C27 DOUB N N 1 RTE C27 O29 SING N N 2 RTE C27 C23 SING N N 3 RTE C24 C23 DOUB Y N 4 RTE C24 C25 SING Y N 5 RTE C23 C22 SING Y N 6 RTE C25 C26 DOUB Y N 7 RTE C22 C21 DOUB Y N 8 RTE C26 C21 SING Y N 9 RTE C21 O20 SING N N 10 RTE O20 C19 SING N N 11 RTE C19 C16 SING N N 12 RTE C16 N17 DOUB Y N 13 RTE C16 N15 SING Y N 14 RTE N17 C12 SING Y N 15 RTE C18 N15 SING N N 16 RTE N15 C11 SING Y N 17 RTE C12 C11 DOUB Y N 18 RTE C12 C13 SING Y N 19 RTE C11 C10 SING Y N 20 RTE C13 C14 DOUB Y N 21 RTE C10 C8 DOUB Y N 22 RTE C14 C8 SING Y N 23 RTE C8 O7 SING N N 24 RTE O7 C4 SING N N 25 RTE C5 C4 DOUB Y N 26 RTE C5 C6 SING Y N 27 RTE C4 C3 SING Y N 28 RTE C6 C1 DOUB Y N 29 RTE C3 C2 DOUB Y N 30 RTE C1 C2 SING Y N 31 RTE C1 CL1 SING N N 32 RTE C2 F9 SING N N 33 RTE C3 H1 SING N N 34 RTE C5 H2 SING N N 35 RTE C6 H3 SING N N 36 RTE C10 H4 SING N N 37 RTE C13 H5 SING N N 38 RTE C14 H6 SING N N 39 RTE C18 H7 SING N N 40 RTE C18 H8 SING N N 41 RTE C18 H9 SING N N 42 RTE C19 H10 SING N N 43 RTE C19 H11 SING N N 44 RTE C22 H12 SING N N 45 RTE C24 H13 SING N N 46 RTE C25 H14 SING N N 47 RTE C26 H15 SING N N 48 RTE O29 H16 SING N N 49 # # 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 RTE SMILES ACDLabs 12.01 "c1(c(F)cc(cc1)Oc2cc3c(cc2)nc(n3C)COc4cc(ccc4)C(O)=O)Cl" RTE InChI InChI 1.03 "InChI=1S/C22H16ClFN2O4/c1-26-20-11-16(30-15-5-7-17(23)18(24)10-15)6-8-19(20)25-21(26)12-29-14-4-2-3-13(9-14)22(27)28/h2-11H,12H2,1H3,(H,27,28)" RTE InChIKey InChI 1.03 QCDBYUFGXWPSLV-UHFFFAOYSA-N RTE SMILES_CANONICAL CACTVS 3.385 "Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(Cl)c(F)c4)cc13" RTE SMILES CACTVS 3.385 "Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(Cl)c(F)c4)cc13" RTE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c2cc(ccc2nc1COc3cccc(c3)C(=O)O)Oc4ccc(c(c4)F)Cl" RTE SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c2cc(ccc2nc1COc3cccc(c3)C(=O)O)Oc4ccc(c(c4)F)Cl" # # 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 RTE "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid" RTE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[6-(4-chloranyl-3-fluoranyl-phenoxy)-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 RTE "Create component" 2018-01-30 RCSB RTE "Modify formula" 2018-02-13 PDBJ RTE "Initial release" 2018-10-17 RCSB RTE "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RTE _pdbx_chem_comp_synonyms.name "4-[[6-(4-chloro-3-fluoro-phenoxy)-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##