data_9GZ # _chem_comp.id 9GZ _chem_comp.name "5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 F I N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-18 _chem_comp.pdbx_modified_date 2018-05-04 _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 423.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9GZ _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 5O1C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9GZ N1 N1 N 0 1 Y N N 92.394 91.893 -43.098 0.517 1.432 0.031 N1 9GZ 1 9GZ C4 C1 C 0 1 Y N N 91.742 94.203 -42.904 -1.271 -0.183 0.011 C4 9GZ 2 9GZ C5 C2 C 0 1 Y N N 91.233 95.397 -43.445 -1.704 -1.499 -0.020 C5 9GZ 3 9GZ C6 C3 C 0 1 Y N N 90.825 95.449 -44.779 -0.769 -2.545 -0.058 C6 9GZ 4 9GZ C7 C4 C 0 1 N N N 90.272 96.698 -45.395 -1.227 -3.944 -0.091 C7 9GZ 5 9GZ C8 C5 C 0 1 Y N N 91.733 90.754 -42.694 1.221 2.017 1.045 C8 9GZ 6 9GZ C10 C6 C 0 1 Y N N 93.906 90.529 -42.153 0.878 3.519 -0.560 C10 9GZ 7 9GZ C13 C7 C 0 1 Y N N 90.296 91.461 -46.627 3.331 -1.263 0.858 C13 9GZ 8 9GZ C15 C8 C 0 1 Y N N 91.511 89.865 -47.956 5.182 -0.041 -0.047 C15 9GZ 9 9GZ C17 C9 C 0 1 Y N N 92.676 91.359 -46.492 2.987 0.301 -0.945 C17 9GZ 10 9GZ C1 C10 C 0 1 Y N N 90.944 94.293 -45.566 0.598 -2.257 -0.064 C1 9GZ 11 9GZ C11 C11 C 0 1 Y N N 93.727 91.753 -42.758 0.311 2.360 -0.951 C11 9GZ 12 9GZ C12 C12 C 0 1 Y N N 91.488 91.953 -46.071 2.476 -0.627 -0.040 C12 9GZ 13 9GZ C14 C13 C 0 1 Y N N 90.301 90.425 -47.563 4.679 -0.968 0.851 C14 9GZ 14 9GZ C16 C14 C 0 1 Y N N 92.705 90.332 -47.435 4.336 0.594 -0.941 C16 9GZ 15 9GZ C2 C15 C 0 1 Y N N 91.452 93.070 -45.084 1.025 -0.937 -0.033 C2 9GZ 16 9GZ C3 C16 C 0 1 Y N N 91.851 93.046 -43.715 0.085 0.104 -0.000 C3 9GZ 17 9GZ C9 C17 C 0 1 Y N N 92.643 89.897 -42.111 1.456 3.301 0.708 C9 9GZ 18 9GZ F1 F1 F 0 1 N N N 91.535 88.864 -48.844 6.503 0.246 -0.050 F1 9GZ 19 9GZ I1 I1 I 0 1 N N N 92.314 94.223 -40.844 -2.668 1.376 0.067 I1 9GZ 20 9GZ O1 O1 O 0 1 N N N 89.905 96.627 -46.612 -2.417 -4.194 -0.086 O1 9GZ 21 9GZ O2 O2 O 0 1 N N N 91.115 96.524 -42.669 -3.032 -1.776 -0.014 O2 9GZ 22 9GZ O3 O3 O 0 1 N N N 90.211 97.722 -44.647 -0.328 -4.947 -0.127 O3 9GZ 23 9GZ H1 H1 H 0 1 N N N 90.677 90.563 -42.814 1.535 1.535 1.959 H1 9GZ 24 9GZ H2 H2 H 0 1 N N N 94.837 90.128 -41.781 0.888 4.444 -1.116 H2 9GZ 25 9GZ H3 H3 H 0 1 N N N 89.354 91.894 -46.324 2.939 -1.983 1.561 H3 9GZ 26 9GZ H4 H4 H 0 1 N N N 93.609 91.707 -46.073 2.328 0.797 -1.643 H4 9GZ 27 9GZ H5 H5 H 0 1 N N N 90.629 94.343 -46.598 1.321 -3.059 -0.089 H5 9GZ 28 9GZ H6 H6 H 0 1 N N N 94.501 92.484 -42.938 -0.216 2.194 -1.879 H6 9GZ 29 9GZ H7 H7 H 0 1 N N N 89.373 90.062 -47.978 5.342 -1.460 1.547 H7 9GZ 30 9GZ H8 H8 H 0 1 N N N 93.645 89.907 -47.754 4.733 1.317 -1.639 H8 9GZ 31 9GZ H9 H9 H 0 1 N N N 92.429 88.922 -41.698 1.990 4.030 1.300 H9 9GZ 32 9GZ H10 H10 H 0 1 N N N 91.429 96.339 -41.792 -3.426 -1.832 -0.895 H10 9GZ 33 9GZ H11 H11 H 0 1 N N N 89.843 98.449 -45.135 -0.677 -5.849 -0.148 H11 9GZ 34 # 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 9GZ F1 C15 SING N N 1 9GZ C15 C14 DOUB Y N 2 9GZ C15 C16 SING Y N 3 9GZ C14 C13 SING Y N 4 9GZ C16 C17 DOUB Y N 5 9GZ C13 C12 DOUB Y N 6 9GZ O1 C7 DOUB N N 7 9GZ C17 C12 SING Y N 8 9GZ C12 C2 SING N N 9 9GZ C1 C2 DOUB Y N 10 9GZ C1 C6 SING Y N 11 9GZ C7 C6 SING N N 12 9GZ C7 O3 SING N N 13 9GZ C2 C3 SING Y N 14 9GZ C6 C5 DOUB Y N 15 9GZ C3 N1 SING N N 16 9GZ C3 C4 DOUB Y N 17 9GZ C5 C4 SING Y N 18 9GZ C5 O2 SING N N 19 9GZ N1 C11 SING Y N 20 9GZ N1 C8 SING Y N 21 9GZ C4 I1 SING N N 22 9GZ C11 C10 DOUB Y N 23 9GZ C8 C9 DOUB Y N 24 9GZ C10 C9 SING Y N 25 9GZ C8 H1 SING N N 26 9GZ C10 H2 SING N N 27 9GZ C13 H3 SING N N 28 9GZ C17 H4 SING N N 29 9GZ C1 H5 SING N N 30 9GZ C11 H6 SING N N 31 9GZ C14 H7 SING N N 32 9GZ C16 H8 SING N N 33 9GZ C9 H9 SING N N 34 9GZ O2 H10 SING N N 35 9GZ O3 H11 SING N N 36 # 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 9GZ InChI InChI 1.03 "InChI=1S/C17H11FINO3/c18-11-5-3-10(4-6-11)12-9-13(17(22)23)16(21)14(19)15(12)20-7-1-2-8-20/h1-9,21H,(H,22,23)" 9GZ InChIKey InChI 1.03 PZAQSVDHGPHHRK-UHFFFAOYSA-N 9GZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(c2ccc(F)cc2)c(n3cccc3)c(I)c1O" 9GZ SMILES CACTVS 3.385 "OC(=O)c1cc(c2ccc(F)cc2)c(n3cccc3)c(I)c1O" 9GZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2c(cc(c(c2I)O)C(=O)O)c3ccc(cc3)F" 9GZ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2c(cc(c(c2I)O)C(=O)O)c3ccc(cc3)F" # 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 9GZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-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 9GZ "Create component" 2017-05-18 EBI 9GZ "Initial release" 2018-05-09 RCSB #