data_I3C # _chem_comp.id I3C _chem_comp.name "5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H4 I3 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-Amino-2,4,6-triiodoisophthalic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-11 _chem_comp.pdbx_modified_date 2021-03-13 _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 558.835 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I3C _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 3E3D _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 I3C I3 I3 I 0 1 N N N -1.851 22.831 27.850 3.015 1.937 0.023 I3 I3C 1 I3C I2 I2 I 0 1 N N N -2.552 27.570 24.145 -3.014 1.938 -0.022 I2 I3C 2 I3C I1 I1 I 0 1 N N N -6.862 23.352 24.529 -0.000 -3.306 0.001 I1 I3C 3 I3C O8 O8 O 0 1 N N N -4.648 21.240 26.007 3.010 -1.549 1.067 O8 I3C 4 I3C O9 O9 O 0 1 N N N -5.378 22.307 27.847 3.075 -1.583 -1.151 O9 I3C 5 I3C C10 C10 C 0 1 N N N -5.411 26.056 23.589 -2.487 -1.247 -0.018 C10 I3C 6 I3C N13 N13 N 0 1 N N N -1.192 25.620 26.181 0.000 2.977 -0.001 N13 I3C 7 I3C C1 C1 C 0 1 Y N N -4.235 23.466 26.087 1.207 -0.512 0.009 C1 I3C 8 I3C C6 C6 C 0 1 Y N N -2.965 23.938 26.452 1.203 0.886 0.009 C6 I3C 9 I3C C5 C5 C 0 1 Y N N -2.462 25.109 25.898 0.000 1.578 -0.001 C5 I3C 10 I3C C4 C4 C 0 1 Y N N -3.291 25.785 24.965 -1.203 0.886 -0.009 C4 I3C 11 I3C C3 C3 C 0 1 Y N N -4.544 25.325 24.580 -1.207 -0.512 -0.009 C3 I3C 12 I3C C2 C2 C 0 1 Y N N -5.013 24.134 25.143 -0.000 -1.211 0.000 C2 I3C 13 I3C C7 C7 C 0 1 N N N -4.814 22.233 26.736 2.487 -1.247 0.014 C7 I3C 14 I3C O11 O11 O 0 1 N N N -6.129 26.958 24.084 -3.079 -1.582 1.145 O11 I3C 15 I3C O12 O12 O 0 1 N N N -5.424 25.779 22.370 -3.006 -1.549 -1.074 O12 I3C 16 I3C HO9 HO9 H 0 1 N N N -5.695 21.448 28.099 3.912 -2.064 -1.098 HO9 I3C 17 I3C HN13 HN13 H 0 0 N N N -0.684 25.742 25.329 0.840 3.461 0.006 HN13 I3C 18 I3C HN1A HN1A H 0 0 N N N -1.283 26.502 26.644 -0.840 3.461 -0.007 HN1A I3C 19 I3C HO11 HO11 H 0 0 N N N -6.649 27.362 23.399 -3.916 -2.063 1.088 HO11 I3C 20 # # 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 I3C I3 C6 SING N N 1 I3C I2 C4 SING N N 2 I3C I1 C2 SING N N 3 I3C O8 C7 DOUB N N 4 I3C O9 C7 SING N N 5 I3C C10 C3 SING N N 6 I3C C10 O11 SING N N 7 I3C C10 O12 DOUB N N 8 I3C N13 C5 SING N N 9 I3C C1 C6 DOUB Y N 10 I3C C1 C2 SING Y N 11 I3C C1 C7 SING N N 12 I3C C6 C5 SING Y N 13 I3C C5 C4 DOUB Y N 14 I3C C4 C3 SING Y N 15 I3C C3 C2 DOUB Y N 16 I3C O9 HO9 SING N N 17 I3C N13 HN13 SING N N 18 I3C N13 HN1A SING N N 19 I3C O11 HO11 SING N N 20 # # 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 I3C SMILES ACDLabs 10.04 "Ic1c(C(=O)O)c(I)c(c(I)c1N)C(=O)O" I3C SMILES_CANONICAL CACTVS 3.341 "Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I" I3C SMILES CACTVS 3.341 "Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I" I3C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1(c(c(c(c(c1I)N)I)C(=O)O)I)C(=O)O" I3C SMILES "OpenEye OEToolkits" 1.5.0 "c1(c(c(c(c(c1I)N)I)C(=O)O)I)C(=O)O" I3C InChI InChI 1.03 "InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)" I3C InChIKey InChI 1.03 JEZJSNULLBSYHV-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 I3C "SYSTEMATIC NAME" ACDLabs 10.04 "5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid" I3C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-amino-2,4,6-triiodo-benzene-1,3-dicarboxylic 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 I3C "Create component" 2008-08-11 PDBJ I3C "Modify aromatic_flag" 2011-06-04 RCSB I3C "Modify descriptor" 2011-06-04 RCSB I3C "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id I3C _pdbx_chem_comp_synonyms.name "5-Amino-2,4,6-triiodoisophthalic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##