data_FG3 # _chem_comp.id FG3 _chem_comp.name "(5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N3 O6 S" _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 403.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FG3 _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 3IUE _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 FG3 C C C 0 1 N N N 18.615 11.061 -1.149 -1.501 3.119 0.530 C FG3 1 FG3 N N N 0 1 Y N N 16.079 10.366 -1.470 -1.686 0.700 0.506 N FG3 2 FG3 O O O 0 1 N N N 18.304 12.252 -0.960 -1.240 4.311 1.090 O FG3 3 FG3 CA CA C 0 1 N N N 17.561 10.091 -1.574 -1.336 1.856 1.335 CA FG3 4 FG3 CAA CAA C 0 1 N N N 11.028 9.623 -5.130 -7.399 -2.012 0.478 CAA FG3 5 FG3 CAB CAB C 0 1 N N N 20.005 7.708 4.848 5.654 -1.841 3.208 CAB FG3 6 FG3 OAD OAD O 0 1 N N N 16.959 10.789 1.206 1.099 1.282 0.045 OAD FG3 7 FG3 OAE OAE O 0 1 N N N 13.985 10.270 4.206 3.342 -0.788 -2.791 OAE FG3 8 FG3 OAF OAF O 0 1 N N N 15.359 12.379 3.691 3.024 1.480 -1.791 OAF FG3 9 FG3 CAH CAH C 0 1 Y N N 18.854 9.891 4.694 4.491 -0.019 1.928 CAH FG3 10 FG3 CAI CAI C 0 1 Y N N 17.709 10.636 4.382 3.857 0.413 0.773 CAI FG3 11 FG3 CAJ CAJ C 0 1 Y N N 14.560 10.040 -4.827 -5.207 -0.488 0.890 CAJ FG3 12 FG3 CAK CAK C 0 1 Y N N 15.585 10.102 -3.879 -4.117 0.317 1.133 CAK FG3 13 FG3 CAL CAL C 0 1 Y N N 17.722 7.845 3.989 4.760 -2.150 0.885 CAL FG3 14 FG3 CAM CAM C 0 1 Y N N 12.971 10.468 -3.073 -3.942 -1.793 -0.685 CAM FG3 15 FG3 CAN CAN C 0 1 Y N N 14.028 10.669 -0.811 -1.504 -0.975 -0.959 CAN FG3 16 FG3 NAP NAP N 0 1 Y N N 16.602 8.616 3.651 4.147 -1.706 -0.195 NAP FG3 17 FG3 NAQ NAQ N 0 1 N N N 14.785 10.703 1.808 1.274 -0.245 -1.559 NAQ FG3 18 FG3 OAR OAR O 0 1 N N N 12.299 10.167 -5.463 -6.208 -2.327 -0.245 OAR FG3 19 FG3 CAT CAT C 0 1 N N N 15.750 10.711 0.895 0.571 0.403 -0.609 CAT FG3 20 FG3 CAU CAU C 0 1 Y N N 18.856 8.491 4.516 4.952 -1.326 1.978 CAU FG3 21 FG3 CAV CAV C 0 1 Y N N 13.234 10.201 -4.448 -5.121 -1.542 -0.017 CAV FG3 22 FG3 CAW CAW C 0 1 Y N N 16.599 9.965 3.849 3.701 -0.468 -0.280 CAW FG3 23 FG3 CAX CAX C 0 1 Y N N 15.304 10.574 -0.391 -0.835 0.047 -0.364 CAX FG3 24 FG3 CAY CAY C 0 1 Y N N 13.995 10.476 -2.164 -2.823 -0.984 -0.446 CAY FG3 25 FG3 CAZ CAZ C 0 1 Y N N 15.277 10.287 -2.559 -2.915 0.081 0.471 CAZ FG3 26 FG3 SBB SBB S 0 1 N N N 15.144 10.897 3.409 2.890 0.066 -1.750 SBB FG3 27 FG3 OXT OXT O 0 1 N N N 19.766 10.554 -1.098 -1.872 3.060 -0.618 OXT FG3 28 FG3 HO HO H 0 1 N N N 19.085 12.756 -0.762 -1.364 5.093 0.536 HO FG3 29 FG3 HA HA H 0 1 N N N 17.745 9.923 -2.645 -0.301 1.767 1.664 HA FG3 30 FG3 HAA HAA H 0 1 N N N 17.729 9.198 -0.954 -1.992 1.891 2.205 HAA FG3 31 FG3 HAAA HAAA H 0 0 N N N 10.374 9.650 -6.014 -7.715 -0.997 0.235 HAAA FG3 32 FG3 HAAB HAAB H 0 0 N N N 11.151 8.582 -4.797 -8.188 -2.713 0.204 HAAB FG3 33 FG3 HAAC HAAC H 0 0 N N N 10.576 10.216 -4.322 -7.205 -2.085 1.548 HAAC FG3 34 FG3 HAB HAB H 0 1 N N N 19.934 7.378 5.895 6.725 -1.662 3.117 HAB FG3 35 FG3 HABA HABA H 0 0 N N N 20.052 6.829 4.189 5.272 -1.323 4.088 HABA FG3 36 FG3 HABB HABB H 0 0 N N N 20.913 8.315 4.716 5.471 -2.911 3.309 HABB FG3 37 FG3 HAH HAH H 0 1 N N N 19.735 10.388 5.071 4.628 0.648 2.766 HAH FG3 38 FG3 HAI HAI H 0 1 N N N 17.682 11.703 4.548 3.489 1.426 0.698 HAI FG3 39 FG3 HAJ HAJ H 0 1 N N N 14.802 9.865 -5.865 -6.136 -0.301 1.407 HAJ FG3 40 FG3 HAK HAK H 0 1 N N N 16.616 10.004 -4.187 -4.194 1.132 1.837 HAK FG3 41 FG3 HAL HAL H 0 1 N N N 17.715 6.774 3.848 5.115 -3.169 0.917 HAL FG3 42 FG3 HAM HAM H 0 1 N N N 11.960 10.665 -2.747 -3.881 -2.608 -1.392 HAM FG3 43 FG3 HAN HAN H 0 1 N N N 13.172 10.865 -0.183 -1.099 -1.663 -1.687 HAN FG3 44 FG3 HNAQ HNAQ H 0 0 N N N 13.834 10.579 1.524 0.835 -0.894 -2.131 HNAQ FG3 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 FG3 CA C SING N N 1 FG3 C OXT DOUB N N 2 FG3 C O SING N N 3 FG3 CAZ N SING Y N 4 FG3 CA N SING N N 5 FG3 N CAX SING Y N 6 FG3 O HO SING N N 7 FG3 CA HA SING N N 8 FG3 CA HAA SING N N 9 FG3 OAR CAA SING N N 10 FG3 CAA HAAA SING N N 11 FG3 CAA HAAB SING N N 12 FG3 CAA HAAC SING N N 13 FG3 CAU CAB SING N N 14 FG3 CAB HAB SING N N 15 FG3 CAB HABA SING N N 16 FG3 CAB HABB SING N N 17 FG3 CAT OAD DOUB N N 18 FG3 SBB OAE DOUB N N 19 FG3 SBB OAF DOUB N N 20 FG3 CAI CAH DOUB Y N 21 FG3 CAU CAH SING Y N 22 FG3 CAH HAH SING N N 23 FG3 CAW CAI SING Y N 24 FG3 CAI HAI SING N N 25 FG3 CAJ CAV DOUB Y N 26 FG3 CAJ CAK SING Y N 27 FG3 CAJ HAJ SING N N 28 FG3 CAK CAZ DOUB Y N 29 FG3 CAK HAK SING N N 30 FG3 NAP CAL SING Y N 31 FG3 CAL CAU DOUB Y N 32 FG3 CAL HAL SING N N 33 FG3 CAV CAM SING Y N 34 FG3 CAM CAY DOUB Y N 35 FG3 CAM HAM SING N N 36 FG3 CAY CAN SING Y N 37 FG3 CAN CAX DOUB Y N 38 FG3 CAN HAN SING N N 39 FG3 NAP CAW DOUB Y N 40 FG3 CAT NAQ SING N N 41 FG3 NAQ SBB SING N N 42 FG3 NAQ HNAQ SING N N 43 FG3 OAR CAV SING N N 44 FG3 CAX CAT SING N N 45 FG3 SBB CAW SING N N 46 FG3 CAZ CAY SING Y 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 FG3 SMILES ACDLabs 11.02 "O=S(=O)(c1ncc(cc1)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O" FG3 SMILES_CANONICAL CACTVS 3.352 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3" FG3 SMILES CACTVS 3.352 "COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3" FG3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(nc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC" FG3 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(nc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC" FG3 InChI InChI 1.03 "InChI=1S/C18H17N3O6S/c1-11-3-6-16(19-9-11)28(25,26)20-18(24)15-8-12-7-13(27-2)4-5-14(12)21(15)10-17(22)23/h3-9H,10H2,1-2H3,(H,20,24)(H,22,23)" FG3 InChIKey InChI 1.03 MOZJRLFDFCKFFT-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 FG3 "SYSTEMATIC NAME" ACDLabs 11.02 "(5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid" FG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[5-methoxy-2-[(5-methylpyridin-2-yl)sulfonylcarbamoyl]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 FG3 "Create component" 2009-09-04 RCSB FG3 "Modify aromatic_flag" 2011-06-04 RCSB FG3 "Modify descriptor" 2011-06-04 RCSB #