data_IO3 # _chem_comp.id IO3 _chem_comp.name "IOPHENOXIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 I3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-21 _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 571.917 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IO3 _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 2YDF _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 IO3 I1 I1 I 0 1 N N N 7.256 -13.142 7.294 1.267 3.036 -0.469 I1 IO3 1 IO3 I2 I2 I 0 1 N N N 3.902 -12.025 12.025 -4.059 0.356 0.379 I2 IO3 2 IO3 I3 I3 I 0 1 N N N 3.148 -8.559 7.234 0.876 -2.972 -0.608 I3 IO3 3 IO3 O1 O1 O 0 1 N N N 2.826 -9.747 10.054 -2.146 -2.149 -0.048 O1 IO3 4 IO3 O2 O2 O 0 1 N N N 4.685 -8.921 3.184 3.494 -1.694 1.694 O2 IO3 5 IO3 O3 O3 O 0 1 N N N 6.248 -10.452 3.301 1.615 -0.721 2.332 O3 IO3 6 IO3 C1 C1 C 0 1 Y N N 5.142 -10.902 7.470 0.719 0.053 -0.476 C1 IO3 7 IO3 C2 C2 C 0 1 Y N N 5.749 -11.952 8.153 0.118 1.290 -0.327 C2 IO3 8 IO3 C3 C3 C 0 1 Y N N 5.391 -12.265 9.443 -1.241 1.376 -0.084 C3 IO3 9 IO3 C4 C4 C 0 1 Y N N 4.418 -11.524 10.061 -2.001 0.225 0.010 C4 IO3 10 IO3 C5 C5 C 0 1 Y N N 3.800 -10.478 9.415 -1.400 -1.016 -0.139 C5 IO3 11 IO3 C6 C6 C 0 1 Y N N 4.163 -10.165 8.125 -0.036 -1.100 -0.383 C6 IO3 12 IO3 C7 C7 C 0 1 N N N 5.566 -10.575 6.073 2.199 -0.036 -0.747 C7 IO3 13 IO3 C8 C8 C 0 1 N N S 4.543 -10.455 4.996 2.972 0.289 0.533 C8 IO3 14 IO3 C9 C9 C 0 1 N N N 5.194 -9.920 3.762 2.713 -0.782 1.562 C9 IO3 15 IO3 C10 C10 C 0 1 N N N 3.924 -11.782 4.716 4.469 0.347 0.224 C10 IO3 16 IO3 C11 C11 C 0 1 N N N 4.753 -12.849 4.084 5.231 0.794 1.473 C11 IO3 17 IO3 H1 H1 H 0 1 N N N 2.696 -10.090 10.930 -2.515 -2.447 -0.891 H1 IO3 18 IO3 H2 H2 H 0 1 N N N 6.526 -9.983 2.523 1.492 -1.430 2.977 H2 IO3 19 IO3 H3 H3 H 0 1 N N N 5.869 -13.083 9.962 -1.708 2.342 0.032 H3 IO3 20 IO3 H4 H4 H 0 1 N N N 6.244 -11.383 5.762 2.448 -1.046 -1.075 H4 IO3 21 IO3 H5 H5 H 0 1 N N N 6.069 -9.598 6.127 2.470 0.676 -1.526 H5 IO3 22 IO3 H6 H6 H 0 1 N N N 3.749 -9.767 5.323 2.643 1.253 0.921 H6 IO3 23 IO3 H7 H7 H 0 1 N N N 3.084 -11.595 4.031 4.817 -0.641 -0.080 H7 IO3 24 IO3 H8 H8 H 0 1 N N N 3.592 -12.181 5.686 4.646 1.058 -0.583 H8 IO3 25 IO3 H9 H9 H 0 1 N N N 4.145 -13.755 3.950 4.884 1.781 1.777 H9 IO3 26 IO3 H10 H10 H 0 1 N N N 5.114 -12.501 3.105 5.055 0.083 2.280 H10 IO3 27 IO3 H11 H11 H 0 1 N N N 5.612 -13.077 4.732 6.298 0.835 1.253 H11 IO3 28 # 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 IO3 O2 C9 DOUB N N 1 IO3 O3 C9 SING N N 2 IO3 C9 C8 SING N N 3 IO3 C11 C10 SING N N 4 IO3 C10 C8 SING N N 5 IO3 C8 C7 SING N N 6 IO3 C7 C1 SING N N 7 IO3 I3 C6 SING N N 8 IO3 I1 C2 SING N N 9 IO3 C1 C6 DOUB Y N 10 IO3 C1 C2 SING Y N 11 IO3 C6 C5 SING Y N 12 IO3 C2 C3 DOUB Y N 13 IO3 C5 O1 SING N N 14 IO3 C5 C4 DOUB Y N 15 IO3 C3 C4 SING Y N 16 IO3 C4 I2 SING N N 17 IO3 O1 H1 SING N N 18 IO3 O3 H2 SING N N 19 IO3 C3 H3 SING N N 20 IO3 C7 H4 SING N N 21 IO3 C7 H5 SING N N 22 IO3 C8 H6 SING N N 23 IO3 C10 H7 SING N N 24 IO3 C10 H8 SING N N 25 IO3 C11 H9 SING N N 26 IO3 C11 H10 SING N N 27 IO3 C11 H11 SING N N 28 # 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 IO3 SMILES ACDLabs 12.01 "Ic1c(c(I)c(O)c(I)c1)CC(C(=O)O)CC" IO3 SMILES_CANONICAL CACTVS 3.370 "CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(O)=O" IO3 SMILES CACTVS 3.370 "CC[CH](Cc1c(I)cc(I)c(O)c1I)C(O)=O" IO3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@@H](Cc1c(cc(c(c1I)O)I)I)C(=O)O" IO3 SMILES "OpenEye OEToolkits" 1.7.0 "CCC(Cc1c(cc(c(c1I)O)I)I)C(=O)O" IO3 InChI InChI 1.03 "InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)/t5-/m0/s1" IO3 InChIKey InChI 1.03 GOIQOQCNFWYSTQ-YFKPBYRVSA-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 IO3 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-(3-hydroxy-2,4,6-triiodobenzyl)butanoic acid" IO3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-[(3-hydroxy-2,4,6-triiodo-phenyl)methyl]butanoic 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 IO3 "Create component" 2011-03-21 EBI IO3 "Modify aromatic_flag" 2011-06-04 RCSB IO3 "Modify descriptor" 2011-06-04 RCSB #