data_F6J # _chem_comp.id F6J _chem_comp.name "2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-05 _chem_comp.pdbx_modified_date 2018-03-29 _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 370.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F6J _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 6CMJ _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 F6J C1 C1 C 0 1 N N N 37.447 50.669 6.756 6.737 0.570 -1.362 C1 F6J 1 F6J N2 N1 N 0 1 Y N N 35.817 45.409 11.200 -3.421 2.839 0.155 N2 F6J 2 F6J C5 C2 C 0 1 Y N N 39.555 50.751 8.984 3.103 -0.171 -0.423 C5 F6J 3 F6J C6 C3 C 0 1 Y N N 38.806 49.723 9.538 2.125 0.782 -0.436 C6 F6J 4 F6J C7 C4 C 0 1 Y N N 39.387 48.624 10.131 1.003 0.642 0.384 C7 F6J 5 F6J C9 C5 C 0 1 Y N N 41.519 49.579 9.659 1.857 -1.426 1.232 C9 F6J 6 F6J C10 C6 C 0 1 Y N N 40.938 50.676 9.055 2.981 -1.287 0.411 C10 F6J 7 F6J C11 C7 C 0 1 N N N 41.884 51.697 8.508 4.036 -2.316 0.426 C11 F6J 8 F6J C12 C8 C 0 1 Y N N 38.579 47.555 10.695 -0.056 1.675 0.369 C12 F6J 9 F6J C13 C9 C 0 1 Y N N 38.967 46.829 11.807 0.115 3.016 0.491 C13 F6J 10 F6J C15 C10 C 0 1 Y N N 34.981 45.767 10.211 -4.200 1.792 0.001 C15 F6J 11 F6J C16 C11 C 0 1 Y N N 35.189 46.731 9.245 -3.676 0.498 -0.053 C16 F6J 12 F6J C18 C12 C 0 1 Y N N 37.301 47.081 10.314 -1.503 1.451 0.220 C18 F6J 13 F6J C19 C13 C 0 1 Y N N 34.188 47.059 8.204 -4.575 -0.671 -0.228 C19 F6J 14 F6J C23 C14 C 0 1 Y N N 33.353 48.532 6.468 -6.782 -1.574 -0.500 C23 F6J 15 F6J C24 C15 C 0 1 Y N N 34.284 48.207 7.431 -5.951 -0.484 -0.338 C24 F6J 16 F6J C2 C16 C 0 1 N N N 37.473 51.736 7.819 5.470 0.563 -0.504 C2 F6J 17 F6J C3 C17 C 0 1 N N N 37.054 53.017 7.138 5.129 1.995 -0.087 C3 F6J 18 F6J C4 C18 C 0 1 N N N 38.885 51.925 8.341 4.311 -0.023 -1.312 C4 F6J 19 F6J C8 C19 C 0 1 Y N N 40.760 48.566 10.190 0.879 -0.472 1.217 C8 F6J 20 F6J O1 O1 O 0 1 N N N 41.767 52.055 7.304 5.059 -2.146 -0.207 O1 F6J 21 F6J O2 O2 O 0 1 N N N 42.793 52.087 9.280 3.866 -3.446 1.141 O2 F6J 22 F6J N1 N2 N 0 1 Y N N 37.983 45.943 12.111 -1.094 3.643 0.431 N1 F6J 23 F6J C14 C20 C 0 1 Y N N 36.958 46.101 11.212 -2.103 2.723 0.266 C14 F6J 24 F6J C17 C21 C 0 1 Y N N 36.397 47.394 9.323 -2.298 0.319 0.058 C17 F6J 25 F6J C20 C22 C 0 1 Y N N 33.081 46.256 7.958 -4.044 -1.958 -0.287 C20 F6J 26 F6J C21 C23 C 0 1 Y N N 32.132 46.560 7.011 -4.884 -3.041 -0.450 C21 F6J 27 F6J C22 C24 C 0 1 Y N N 32.269 47.702 6.259 -6.250 -2.850 -0.553 C22 F6J 28 F6J H1 H1 H 0 1 N N N 37.745 49.706 7.195 6.571 1.178 -2.251 H1 F6J 29 F6J H2 H2 H 0 1 N N N 36.430 50.585 6.345 7.563 0.988 -0.786 H2 F6J 30 F6J H3 H3 H 0 1 N N N 38.147 50.937 5.951 6.981 -0.450 -1.659 H3 F6J 31 F6J H4 H4 H 0 1 N N N 37.728 49.787 9.503 2.219 1.643 -1.081 H4 F6J 32 F6J H5 H5 H 0 1 N N N 42.596 49.516 9.715 1.761 -2.287 1.876 H5 F6J 33 F6J H6 H6 H 0 1 N N N 39.897 46.947 12.344 1.066 3.512 0.618 H6 F6J 34 F6J H7 H7 H 0 1 N N N 34.039 45.241 10.167 -5.267 1.934 -0.084 H7 F6J 35 F6J H8 H8 H 0 1 N N N 33.470 49.430 5.880 -7.849 -1.431 -0.585 H8 F6J 36 F6J H9 H9 H 0 1 N N N 35.120 48.872 7.590 -6.367 0.512 -0.296 H9 F6J 37 F6J H10 H10 H 0 1 N N N 36.785 51.487 8.640 5.637 -0.045 0.385 H10 F6J 38 F6J H11 H11 H 0 1 N N N 37.054 53.839 7.869 4.183 1.999 0.456 H11 F6J 39 F6J H12 H12 H 0 1 N N N 37.760 53.249 6.327 5.918 2.384 0.556 H12 F6J 40 F6J H13 H13 H 0 1 N N N 36.043 52.897 6.722 5.041 2.621 -0.975 H13 F6J 41 F6J H14 H14 H 0 1 N N N 39.510 52.234 7.491 4.597 -1.000 -1.702 H14 F6J 42 F6J H15 H15 H 0 1 N N N 38.854 52.733 9.086 4.073 0.643 -2.141 H15 F6J 43 F6J H16 H16 H 0 1 N N N 41.243 47.720 10.656 0.011 -0.579 1.851 H16 F6J 44 F6J H17 H17 H 0 1 N N N 43.368 52.685 8.817 4.586 -4.091 1.120 H17 F6J 45 F6J H18 H18 H 0 1 N N N 38.002 45.285 12.864 -1.225 4.602 0.495 H18 F6J 46 F6J H19 H19 H 0 1 N N N 36.635 48.163 8.603 -1.860 -0.668 0.019 H19 F6J 47 F6J H20 H20 H 0 1 N N N 32.961 45.352 8.537 -2.977 -2.108 -0.207 H20 F6J 48 F6J H21 H21 H 0 1 N N N 31.286 45.907 6.859 -4.474 -4.039 -0.497 H21 F6J 49 F6J H22 H22 H 0 1 N N N 31.533 47.949 5.508 -6.904 -3.700 -0.680 H22 F6J 50 # 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 F6J C22 C23 DOUB Y N 1 F6J C22 C21 SING Y N 2 F6J C23 C24 SING Y N 3 F6J C1 C2 SING N N 4 F6J C21 C20 DOUB Y N 5 F6J C3 C2 SING N N 6 F6J O1 C11 DOUB N N 7 F6J C24 C19 DOUB Y N 8 F6J C2 C4 SING N N 9 F6J C20 C19 SING Y N 10 F6J C19 C16 SING N N 11 F6J C4 C5 SING N N 12 F6J C11 C10 SING N N 13 F6J C11 O2 SING N N 14 F6J C5 C10 DOUB Y N 15 F6J C5 C6 SING Y N 16 F6J C10 C9 SING Y N 17 F6J C16 C17 DOUB Y N 18 F6J C16 C15 SING Y N 19 F6J C17 C18 SING Y N 20 F6J C6 C7 DOUB Y N 21 F6J C9 C8 DOUB Y N 22 F6J C7 C8 SING Y N 23 F6J C7 C12 SING N N 24 F6J C15 N2 DOUB Y N 25 F6J C18 C12 SING Y N 26 F6J C18 C14 DOUB Y N 27 F6J C12 C13 DOUB Y N 28 F6J N2 C14 SING Y N 29 F6J C14 N1 SING Y N 30 F6J C13 N1 SING Y N 31 F6J C1 H1 SING N N 32 F6J C1 H2 SING N N 33 F6J C1 H3 SING N N 34 F6J C6 H4 SING N N 35 F6J C9 H5 SING N N 36 F6J C13 H6 SING N N 37 F6J C15 H7 SING N N 38 F6J C23 H8 SING N N 39 F6J C24 H9 SING N N 40 F6J C2 H10 SING N N 41 F6J C3 H11 SING N N 42 F6J C3 H12 SING N N 43 F6J C3 H13 SING N N 44 F6J C4 H14 SING N N 45 F6J C4 H15 SING N N 46 F6J C8 H16 SING N N 47 F6J O2 H17 SING N N 48 F6J N1 H18 SING N N 49 F6J C17 H19 SING N N 50 F6J C20 H20 SING N N 51 F6J C21 H21 SING N N 52 F6J C22 H22 SING N N 53 # 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 F6J SMILES ACDLabs 12.01 "CC(Cc1c(ccc(c1)c2cnc3ncc(cc23)c4ccccc4)C(O)=O)C" F6J InChI InChI 1.03 "InChI=1S/C24H22N2O2/c1-15(2)10-18-11-17(8-9-20(18)24(27)28)22-14-26-23-21(22)12-19(13-25-23)16-6-4-3-5-7-16/h3-9,11-15H,10H2,1-2H3,(H,25,26)(H,27,28)" F6J InChIKey InChI 1.03 PGBYHFSGSTUFFN-UHFFFAOYSA-N F6J SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1cc(ccc1C(O)=O)c2c[nH]c3ncc(cc23)c4ccccc4" F6J SMILES CACTVS 3.385 "CC(C)Cc1cc(ccc1C(O)=O)c2c[nH]c3ncc(cc23)c4ccccc4" F6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1cc(ccc1C(=O)O)c2c[nH]c3c2cc(cn3)c4ccccc4" F6J SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1cc(ccc1C(=O)O)c2c[nH]c3c2cc(cn3)c4ccccc4" # 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 F6J "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid" F6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2-methylpropyl)-4-(5-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)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 F6J "Create component" 2018-03-05 RCSB F6J "Initial release" 2018-04-04 RCSB #