data_9GN # _chem_comp.id 9GN _chem_comp.name "3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 I N O3 S" _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 403.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9GN _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 5O1H _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 9GN C10 C1 C 0 1 Y N N 91.733 91.064 -42.315 -0.093 -2.767 -0.997 C10 9GN 1 9GN C13 C2 C 0 1 Y N N 93.742 92.019 -42.550 -1.002 -2.485 1.008 C13 9GN 2 9GN C01 C3 C 0 1 Y N N 90.970 95.632 -44.754 0.925 2.127 0.001 C01 9GN 3 9GN C02 C4 C 0 1 Y N N 91.108 94.422 -45.474 1.876 1.100 0.010 C02 9GN 4 9GN C03 C5 C 0 1 Y N N 91.566 93.243 -44.853 1.464 -0.219 0.011 C03 9GN 5 9GN C04 C6 C 0 1 Y N N 91.884 93.278 -43.501 0.100 -0.528 0.004 C04 9GN 6 9GN C05 C7 C 0 1 Y N N 91.760 94.468 -42.780 -0.845 0.487 -0.005 C05 9GN 7 9GN C06 C8 C 0 1 Y N N 91.305 95.640 -43.391 -0.441 1.812 -0.007 C06 9GN 8 9GN I01 I1 I 0 1 N N N 92.216 94.533 -40.723 -2.886 0.015 -0.017 I01 9GN 9 9GN S01 S1 S 0 1 N N N 91.732 91.691 -45.710 2.659 -1.514 0.022 S01 9GN 10 9GN C07 C9 C 0 1 N N N 90.838 91.944 -47.274 4.234 -0.615 0.029 C07 9GN 11 9GN C08 C10 C 0 1 N N N 90.647 90.599 -47.972 5.392 -1.615 0.039 C08 9GN 12 9GN N01 N1 N 0 1 Y N N 92.391 92.150 -42.832 -0.312 -1.865 0.005 N01 9GN 13 9GN O01 O1 O 0 1 N N N 91.189 96.789 -42.651 -1.367 2.805 -0.015 O01 9GN 14 9GN C09 C11 C 0 1 N N N 90.479 96.862 -45.466 1.359 3.534 0.006 C09 9GN 15 9GN O02 O2 O 0 1 N N N 90.235 96.775 -46.714 0.532 4.424 0.003 O02 9GN 16 9GN O03 O3 O 0 1 N N N 90.363 97.903 -44.755 2.673 3.834 0.013 O03 9GN 17 9GN C11 C12 C 0 1 Y N N 92.663 90.248 -41.708 -0.637 -3.945 -0.630 C11 9GN 18 9GN C12 C13 C 0 1 Y N N 93.933 90.844 -41.858 -1.210 -3.767 0.645 C12 9GN 19 9GN C14 C14 C 0 1 N N N 91.975 89.953 -48.329 6.721 -0.857 0.045 C14 9GN 20 9GN H1 H1 H 0 1 N N N 90.670 90.880 -42.373 0.424 -2.570 -1.925 H1 9GN 21 9GN H2 H2 H 0 1 N N N 94.515 92.721 -42.827 -1.319 -2.030 1.934 H2 9GN 22 9GN H3 H3 H 0 1 N N N 90.856 94.401 -46.524 2.929 1.337 0.016 H3 9GN 23 9GN H4 H4 H 0 1 N N N 91.418 92.616 -47.924 4.301 0.009 -0.862 H4 9GN 24 9GN H5 H5 H 0 1 N N N 89.855 92.393 -47.067 4.290 0.014 0.918 H5 9GN 25 9GN H6 H6 H 0 1 N N N 90.068 90.756 -48.894 5.326 -2.239 0.930 H6 9GN 26 9GN H7 H7 H 0 1 N N N 90.093 89.926 -47.301 5.337 -2.244 -0.850 H7 9GN 27 9GN H8 H8 H 0 1 N N N 91.455 96.618 -41.755 -1.630 3.090 -0.901 H8 9GN 28 9GN H9 H9 H 0 1 N N N 90.062 98.624 -45.295 2.909 4.772 0.016 H9 9GN 29 9GN H10 H10 H 0 1 N N N 92.456 89.315 -41.205 -0.635 -4.857 -1.208 H10 9GN 30 9GN H11 H11 H 0 1 N N N 94.874 90.454 -41.499 -1.727 -4.519 1.224 H11 9GN 31 9GN H12 H12 H 0 1 N N N 91.792 88.990 -48.828 6.787 -0.233 -0.847 H12 9GN 32 9GN H13 H13 H 0 1 N N N 92.535 90.616 -49.005 6.777 -0.228 0.933 H13 9GN 33 9GN H14 H14 H 0 1 N N N 92.559 89.786 -47.412 7.546 -1.570 0.052 H14 9GN 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 9GN C14 C08 SING N N 1 9GN C08 C07 SING N N 2 9GN C07 S01 SING N N 3 9GN O02 C09 DOUB N N 4 9GN S01 C03 SING N N 5 9GN C02 C03 DOUB Y N 6 9GN C02 C01 SING Y N 7 9GN C09 O03 SING N N 8 9GN C09 C01 SING N N 9 9GN C03 C04 SING Y N 10 9GN C01 C06 DOUB Y N 11 9GN C04 N01 SING N N 12 9GN C04 C05 DOUB Y N 13 9GN C06 C05 SING Y N 14 9GN C06 O01 SING N N 15 9GN N01 C13 SING Y N 16 9GN N01 C10 SING Y N 17 9GN C05 I01 SING N N 18 9GN C13 C12 DOUB Y N 19 9GN C10 C11 DOUB Y N 20 9GN C12 C11 SING Y N 21 9GN C10 H1 SING N N 22 9GN C13 H2 SING N N 23 9GN C02 H3 SING N N 24 9GN C07 H4 SING N N 25 9GN C07 H5 SING N N 26 9GN C08 H6 SING N N 27 9GN C08 H7 SING N N 28 9GN O01 H8 SING N N 29 9GN O03 H9 SING N N 30 9GN C11 H10 SING N N 31 9GN C12 H11 SING N N 32 9GN C14 H12 SING N N 33 9GN C14 H13 SING N N 34 9GN C14 H14 SING N N 35 # 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 9GN InChI InChI 1.03 "InChI=1S/C14H14INO3S/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h3-6,8,17H,2,7H2,1H3,(H,18,19)" 9GN InChIKey InChI 1.03 IUCGBTPKFYQLQH-UHFFFAOYSA-N 9GN SMILES_CANONICAL CACTVS 3.385 "CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2" 9GN SMILES CACTVS 3.385 "CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2" 9GN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCSc1cc(c(c(c1n2cccc2)I)O)C(=O)O" 9GN SMILES "OpenEye OEToolkits" 2.0.6 "CCCSc1cc(c(c(c1n2cccc2)I)O)C(=O)O" # 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 9GN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-iodanyl-2-oxidanyl-5-propylsulfanyl-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 9GN "Create component" 2017-05-18 EBI 9GN "Initial release" 2018-05-09 RCSB #