data_FG4 # _chem_comp.id FG4 _chem_comp.name "{2-[(1-benzofuran-2-ylmethoxy)carbonyl]-5-methoxy-1H-indol-1-yl}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 379.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FG4 _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 3IVC _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 FG4 C C C 0 1 N N N 17.811 11.429 -0.781 -0.181 -1.578 0.846 C FG4 1 FG4 N N N 0 1 Y N N 15.544 10.296 -1.263 -1.662 0.014 -0.233 N FG4 2 FG4 O O O 0 1 N N N 17.215 12.523 -0.631 -0.756 -1.271 1.864 O FG4 3 FG4 CA CA C 0 1 N N N 17.027 10.161 -1.212 -0.571 -0.937 -0.461 CA FG4 4 FG4 CAA CAA C 0 1 N N N 10.991 8.877 -5.013 -7.790 -1.522 -0.538 CAA FG4 5 FG4 OAC OAC O 0 1 N N N 16.095 10.400 1.724 -0.212 3.241 0.482 OAC FG4 6 FG4 CAE CAE C 0 1 Y N N 13.609 8.345 7.869 6.897 -1.396 -1.161 CAE FG4 7 FG4 CAF CAF C 0 1 Y N N 14.808 7.713 7.561 6.858 -1.654 0.201 CAF FG4 8 FG4 CAG CAG C 0 1 Y N N 14.317 9.658 -4.716 -5.089 -1.440 -0.541 CAG FG4 9 FG4 CAH CAH C 0 1 Y N N 13.199 9.428 7.121 5.993 -0.541 -1.730 CAH FG4 10 FG4 CAI CAI C 0 1 Y N N 15.610 8.155 6.515 5.908 -1.059 1.003 CAI FG4 11 FG4 CAJ CAJ C 0 1 Y N N 15.271 9.794 -3.703 -3.713 -1.449 -0.554 CAJ FG4 12 FG4 CAK CAK C 0 1 Y N N 12.585 10.170 -3.077 -5.109 0.903 0.001 CAK FG4 13 FG4 CAL CAL C 0 1 Y N N 13.824 10.849 5.205 3.929 1.012 -1.193 CAL FG4 14 FG4 CAM CAM C 0 1 Y N N 13.447 10.584 -0.749 -2.740 1.919 0.210 CAM FG4 15 FG4 CAN CAN C 0 1 N N N 14.964 11.901 3.246 2.157 2.141 0.208 CAN FG4 16 FG4 OAP OAP O 0 1 N N N 12.043 9.738 -5.377 -7.148 -0.276 -0.256 OAP FG4 17 FG4 OAQ OAQ O 0 1 N N N 14.264 11.595 2.096 0.929 1.384 0.049 OAQ FG4 18 FG4 OAR OAR O 0 1 Y N N 15.724 9.884 4.669 3.954 0.524 0.953 OAR FG4 19 FG4 CAT CAT C 0 1 N N N 15.053 10.848 1.248 -0.229 2.055 0.214 CAT FG4 20 FG4 CAU CAU C 0 1 Y N N 12.972 9.849 -4.394 -5.788 -0.267 -0.265 CAU FG4 21 FG4 CAV CAV C 0 1 Y N N 14.854 10.890 4.384 3.339 1.232 -0.011 CAV FG4 22 FG4 CAW CAW C 0 1 Y N N 14.687 10.570 -0.258 -1.512 1.353 0.069 CAW FG4 23 FG4 CAX CAX C 0 1 Y N N 13.986 9.857 6.064 5.025 0.069 -0.935 CAX FG4 24 FG4 CAY CAY C 0 1 Y N N 13.532 10.298 -2.067 -3.708 0.909 -0.011 CAY FG4 25 FG4 CAZ CAZ C 0 1 Y N N 15.182 9.229 5.746 4.977 -0.192 0.445 CAZ FG4 26 FG4 CBA CBA C 0 1 Y N N 14.875 10.104 -2.389 -3.006 -0.280 -0.290 CBA FG4 27 FG4 OXT OXT O 0 1 N N N 19.043 11.244 -0.629 0.808 -2.484 0.881 OXT FG4 28 FG4 HA HA H 0 1 N N N 17.367 9.893 -2.223 0.287 -0.412 -0.879 HA FG4 29 FG4 HAA HAA H 0 1 N N N 17.259 9.369 -0.485 -0.900 -1.707 -1.159 HAA FG4 30 FG4 HAAA HAAA H 0 0 N N N 10.264 8.817 -5.836 -8.871 -1.390 -0.499 HAAA FG4 31 FG4 HAAB HAAB H 0 0 N N N 11.393 7.874 -4.805 -7.501 -1.863 -1.532 HAAB FG4 32 FG4 HAAC HAAC H 0 0 N N N 10.494 9.266 -4.112 -7.487 -2.262 0.203 HAAC FG4 33 FG4 HAE HAE H 0 1 N N N 13.002 7.990 8.689 7.648 -1.870 -1.776 HAE FG4 34 FG4 HAF HAF H 0 1 N N N 15.123 6.862 8.146 7.580 -2.329 0.638 HAF FG4 35 FG4 HAG HAG H 0 1 N N N 14.614 9.411 -5.725 -5.632 -2.351 -0.748 HAG FG4 36 FG4 HAH HAH H 0 1 N N N 12.275 9.936 7.356 6.030 -0.340 -2.790 HAH FG4 37 FG4 HAI HAI H 0 1 N N N 16.552 7.670 6.304 5.886 -1.268 2.063 HAI FG4 38 FG4 HAJ HAJ H 0 1 N N N 16.318 9.660 -3.931 -3.181 -2.364 -0.768 HAJ FG4 39 FG4 HAK HAK H 0 1 N N N 11.540 10.318 -2.850 -5.654 1.810 0.214 HAK FG4 40 FG4 HAL HAL H 0 1 N N N 12.979 11.521 5.180 3.655 1.441 -2.145 HAL FG4 41 FG4 HAM HAM H 0 1 N N N 12.542 10.787 -0.195 -2.942 2.953 0.447 HAM FG4 42 FG4 HAN HAN H 0 1 N N N 16.027 11.974 2.973 2.182 2.951 -0.522 HAN FG4 43 FG4 HANA HANA H 0 0 N N N 14.577 12.860 3.620 2.200 2.558 1.214 HANA FG4 44 FG4 HOXT HOXT H 0 0 N N N 19.458 12.062 -0.382 1.025 -2.864 1.743 HOXT FG4 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 FG4 CA C SING N N 1 FG4 C O DOUB N N 2 FG4 C OXT SING N N 3 FG4 CBA N SING Y N 4 FG4 N CA SING N N 5 FG4 N CAW SING Y N 6 FG4 CA HA SING N N 7 FG4 CA HAA SING N N 8 FG4 OAP CAA SING N N 9 FG4 CAA HAAA SING N N 10 FG4 CAA HAAB SING N N 11 FG4 CAA HAAC SING N N 12 FG4 CAT OAC DOUB N N 13 FG4 CAH CAE DOUB Y N 14 FG4 CAF CAE SING Y N 15 FG4 CAE HAE SING N N 16 FG4 CAI CAF DOUB Y N 17 FG4 CAF HAF SING N N 18 FG4 CAG CAU DOUB Y N 19 FG4 CAG CAJ SING Y N 20 FG4 CAG HAG SING N N 21 FG4 CAX CAH SING Y N 22 FG4 CAH HAH SING N N 23 FG4 CAZ CAI SING Y N 24 FG4 CAI HAI SING N N 25 FG4 CAJ CBA DOUB Y N 26 FG4 CAJ HAJ SING N N 27 FG4 CAU CAK SING Y N 28 FG4 CAK CAY DOUB Y N 29 FG4 CAK HAK SING N N 30 FG4 CAV CAL DOUB Y N 31 FG4 CAL CAX SING Y N 32 FG4 CAL HAL SING N N 33 FG4 CAY CAM SING Y N 34 FG4 CAM CAW DOUB Y N 35 FG4 CAM HAM SING N N 36 FG4 OAQ CAN SING N N 37 FG4 CAN CAV SING N N 38 FG4 CAN HAN SING N N 39 FG4 CAN HANA SING N N 40 FG4 OAP CAU SING N N 41 FG4 CAT OAQ SING N N 42 FG4 CAV OAR SING Y N 43 FG4 OAR CAZ SING Y N 44 FG4 CAW CAT SING N N 45 FG4 CAZ CAX DOUB Y N 46 FG4 CBA CAY SING Y N 47 FG4 OXT HOXT SING N N 48 # 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 FG4 SMILES ACDLabs 11.02 "O=C(O)Cn1c4ccc(OC)cc4cc1C(=O)OCc3oc2ccccc2c3" FG4 SMILES_CANONICAL CACTVS 3.352 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)OCc3oc4ccccc4c3" FG4 SMILES CACTVS 3.352 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)OCc3oc4ccccc4c3" FG4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)OCc3cc4ccccc4o3" FG4 SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)OCc3cc4ccccc4o3" FG4 InChI InChI 1.03 "InChI=1S/C21H17NO6/c1-26-15-6-7-17-14(9-15)10-18(22(17)11-20(23)24)21(25)27-12-16-8-13-4-2-3-5-19(13)28-16/h2-10H,11-12H2,1H3,(H,23,24)" FG4 InChIKey InChI 1.03 CKGFVKXFHXZPEW-UHFFFAOYSA-N # 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 FG4 "SYSTEMATIC NAME" ACDLabs 11.02 "{2-[(1-benzofuran-2-ylmethoxy)carbonyl]-5-methoxy-1H-indol-1-yl}acetic acid" FG4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[2-(1-benzofuran-2-ylmethoxycarbonyl)-5-methoxy-indol-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 FG4 "Create component" 2009-09-04 RCSB FG4 "Modify aromatic_flag" 2011-06-04 RCSB FG4 "Modify descriptor" 2011-06-04 RCSB #