data_RF4 # _chem_comp.id RF4 _chem_comp.name "(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-06 _chem_comp.pdbx_modified_date 2015-10-16 _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 356.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RF4 _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 4XX9 _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 RF4 C01 C1 C 0 1 Y N N -13.187 18.998 -13.571 5.144 -0.251 -1.229 C01 RF4 1 RF4 C02 C2 C 0 1 Y N N -14.287 18.573 -14.227 6.471 -0.625 -1.147 C02 RF4 2 RF4 C03 C3 C 0 1 Y N N -15.252 17.770 -13.568 7.195 -0.362 0.001 C03 RF4 3 RF4 C04 C4 C 0 1 Y N N -15.081 17.434 -12.224 6.593 0.276 1.070 C04 RF4 4 RF4 C05 C5 C 0 1 Y N N -13.983 17.864 -11.555 5.266 0.652 0.993 C05 RF4 5 RF4 C06 C6 C 0 1 Y N N -13.004 18.656 -12.219 4.537 0.389 -0.158 C06 RF4 6 RF4 O07 O1 O 0 1 N N N -11.816 19.133 -11.516 3.232 0.758 -0.237 O07 RF4 7 RF4 C08 C7 C 0 1 N N N -10.719 18.202 -11.391 2.261 -0.193 0.203 C08 RF4 8 RF4 C09 C8 C 0 1 N N N -12.142 19.857 -14.291 4.357 -0.533 -2.483 C09 RF4 9 RF4 C10 C9 C 0 1 N N N -13.798 17.465 -10.060 4.610 1.348 2.158 C10 RF4 10 RF4 C11 C10 C 0 1 N N N -9.595 18.932 -10.553 0.858 0.397 0.040 C11 RF4 11 RF4 S12 S1 S 0 1 N N N -8.670 17.832 -9.465 -0.372 -0.809 0.597 S12 RF4 12 RF4 C13 C11 C 0 1 Y N N -9.488 16.228 -9.249 -1.850 0.106 0.306 C13 RF4 13 RF4 N14 N1 N 0 1 Y N N -8.996 15.094 -9.761 -3.114 -0.343 0.564 N14 RF4 14 RF4 C15 C12 C 0 1 Y N N -9.865 14.085 -9.416 -3.990 0.666 0.200 C15 RF4 15 RF4 C16 C13 C 0 1 Y N N -10.924 14.702 -8.683 -3.195 1.720 -0.280 C16 RF4 16 RF4 N17 N2 N 0 1 Y N N -10.645 16.038 -8.598 -1.900 1.320 -0.184 N17 RF4 17 RF4 C18 C14 C 0 1 Y N N -9.864 12.720 -9.666 -5.370 0.797 0.226 C18 RF4 18 RF4 C19 C15 C 0 1 Y N N -10.928 11.951 -9.152 -5.958 1.963 -0.220 C19 RF4 19 RF4 C20 C16 C 0 1 Y N N -11.998 12.573 -8.426 -5.178 3.006 -0.695 C20 RF4 20 RF4 C21 C17 C 0 1 Y N N -12.008 13.927 -8.185 -3.806 2.894 -0.727 C21 RF4 21 RF4 C22 C18 C 0 1 N N N -7.764 14.974 -10.485 -3.476 -1.649 1.121 C22 RF4 22 RF4 C23 C19 C 0 1 N N N -6.636 14.571 -9.507 -3.675 -2.636 -0.000 C23 RF4 23 RF4 O24 O2 O 0 1 N N N -5.428 14.450 -9.930 -3.530 -2.284 -1.147 O24 RF4 24 RF4 O25 O3 O 0 1 N N N -6.897 14.338 -8.260 -4.014 -3.905 0.275 O25 RF4 25 RF4 H1 H1 H 0 1 N N N -14.433 18.846 -15.261 6.944 -1.124 -1.980 H1 RF4 26 RF4 H2 H2 H 0 1 N N N -16.120 17.418 -14.106 8.232 -0.656 0.064 H2 RF4 27 RF4 H3 H3 H 0 1 N N N -15.822 16.833 -11.718 7.160 0.480 1.966 H3 RF4 28 RF4 H4 H4 H 0 1 N N N -11.051 17.293 -10.868 2.345 -1.101 -0.395 H4 RF4 29 RF4 H5 H5 H 0 1 N N N -10.335 17.933 -12.386 2.435 -0.432 1.252 H5 RF4 30 RF4 H6 H6 H 0 1 N N N -12.398 20.921 -14.175 4.452 0.309 -3.169 H6 RF4 31 RF4 H7 H7 H 0 1 N N N -11.150 19.669 -13.855 4.743 -1.434 -2.960 H7 RF4 32 RF4 H8 H8 H 0 1 N N N -12.128 19.598 -15.360 3.307 -0.678 -2.229 H8 RF4 33 RF4 H9 H9 H 0 1 N N N -13.249 16.514 -9.999 4.732 2.426 2.053 H9 RF4 34 RF4 H10 H10 H 0 1 N N N -13.230 18.250 -9.539 3.548 1.102 2.176 H10 RF4 35 RF4 H11 H11 H 0 1 N N N -14.784 17.350 -9.587 5.075 1.018 3.087 H11 RF4 36 RF4 H12 H12 H 0 1 N N N -8.889 19.401 -11.254 0.774 1.304 0.638 H12 RF4 37 RF4 H13 H13 H 0 1 N N N -10.071 19.709 -9.937 0.684 0.635 -1.009 H13 RF4 38 RF4 H14 H14 H 0 1 N N N -9.071 12.260 -10.238 -5.983 -0.013 0.593 H14 RF4 39 RF4 H15 H15 H 0 1 N N N -10.938 10.882 -9.306 -7.033 2.064 -0.199 H15 RF4 40 RF4 H16 H16 H 0 1 N N N -12.813 11.965 -8.061 -5.650 3.914 -1.041 H16 RF4 41 RF4 H17 H17 H 0 1 N N N -12.815 14.388 -7.634 -3.204 3.711 -1.097 H17 RF4 42 RF4 H18 H18 H 0 1 N N N -7.868 14.204 -11.263 -2.678 -1.999 1.775 H18 RF4 43 RF4 H19 H19 H 0 1 N N N -7.517 15.938 -10.954 -4.400 -1.557 1.692 H19 RF4 44 RF4 H20 H20 H 0 1 N N N -6.097 14.094 -7.809 -4.131 -4.501 -0.477 H20 RF4 45 # 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 RF4 C09 C01 SING N N 1 RF4 C02 C01 DOUB Y N 2 RF4 C02 C03 SING Y N 3 RF4 C01 C06 SING Y N 4 RF4 C03 C04 DOUB Y N 5 RF4 C04 C05 SING Y N 6 RF4 C06 C05 DOUB Y N 7 RF4 C06 O07 SING N N 8 RF4 C05 C10 SING N N 9 RF4 O07 C08 SING N N 10 RF4 C08 C11 SING N N 11 RF4 C11 S12 SING N N 12 RF4 C22 N14 SING N N 13 RF4 C22 C23 SING N N 14 RF4 O24 C23 DOUB N N 15 RF4 N14 C15 SING Y N 16 RF4 N14 C13 SING Y N 17 RF4 C18 C15 DOUB Y N 18 RF4 C18 C19 SING Y N 19 RF4 C23 O25 SING N N 20 RF4 S12 C13 SING N N 21 RF4 C15 C16 SING Y N 22 RF4 C13 N17 DOUB Y N 23 RF4 C19 C20 DOUB Y N 24 RF4 C16 N17 SING Y N 25 RF4 C16 C21 DOUB Y N 26 RF4 C20 C21 SING Y N 27 RF4 C02 H1 SING N N 28 RF4 C03 H2 SING N N 29 RF4 C04 H3 SING N N 30 RF4 C08 H4 SING N N 31 RF4 C08 H5 SING N N 32 RF4 C09 H6 SING N N 33 RF4 C09 H7 SING N N 34 RF4 C09 H8 SING N N 35 RF4 C10 H9 SING N N 36 RF4 C10 H10 SING N N 37 RF4 C10 H11 SING N N 38 RF4 C11 H12 SING N N 39 RF4 C11 H13 SING N N 40 RF4 C18 H14 SING N N 41 RF4 C19 H15 SING N N 42 RF4 C20 H16 SING N N 43 RF4 C21 H17 SING N N 44 RF4 C22 H18 SING N N 45 RF4 C22 H19 SING N N 46 RF4 O25 H20 SING N N 47 # 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 RF4 SMILES ACDLabs 12.01 "c1(c(c(ccc1)C)OCCSc2nc3c(n2CC(O)=O)cccc3)C" RF4 InChI InChI 1.03 "InChI=1S/C19H20N2O3S/c1-13-6-5-7-14(2)18(13)24-10-11-25-19-20-15-8-3-4-9-16(15)21(19)12-17(22)23/h3-9H,10-12H2,1-2H3,(H,22,23)" RF4 InChIKey InChI 1.03 ZAHFRMHMWCBLOL-UHFFFAOYSA-N RF4 SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(C)c1OCCSc2nc3ccccc3n2CC(O)=O" RF4 SMILES CACTVS 3.385 "Cc1cccc(C)c1OCCSc2nc3ccccc3n2CC(O)=O" RF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1OCCSc2nc3ccccc3n2CC(=O)O)C" RF4 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1OCCSc2nc3ccccc3n2CC(=O)O)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 RF4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid" RF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]ethanoic 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 RF4 "Create component" 2015-03-06 RCSB RF4 "Initial release" 2015-10-21 RCSB #