data_4QL # _chem_comp.id 4QL _chem_comp.name "2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 I3 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-19 _chem_comp.pdbx_modified_date 2016-11-04 _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 685.031 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4QL _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 5B34 _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 4QL O25 O1 O 0 1 N N N 16.483 55.753 16.724 -2.182 -0.185 0.956 O25 4QL 1 4QL C17 C1 C 0 1 N N N 15.286 55.691 16.445 -2.414 -0.085 -0.230 C17 4QL 2 4QL C18 C2 C 0 1 N N N 14.769 56.573 15.310 -3.838 -0.001 -0.715 C18 4QL 3 4QL C19 C3 C 0 1 N N N 15.546 56.370 14.019 -4.789 -0.064 0.482 C19 4QL 4 4QL C20 C4 C 0 1 N N N 14.829 55.443 13.046 -6.235 0.020 -0.010 C20 4QL 5 4QL C21 C5 C 0 1 N N N 15.622 55.303 11.755 -7.186 -0.043 1.187 C21 4QL 6 4QL C22 C6 C 0 1 N N N 14.748 55.228 10.506 -8.632 0.042 0.694 C22 4QL 7 4QL C23 C7 C 0 1 N N N 14.882 56.389 9.522 -9.583 -0.021 1.891 C23 4QL 8 4QL C24 C8 C 0 1 N N N 14.315 56.022 8.166 -11.029 0.064 1.399 C24 4QL 9 4QL N13 N1 N 0 1 N N N 14.322 54.955 17.045 -1.397 -0.043 -1.114 N13 4QL 10 4QL C5 C9 C 0 1 Y N N 14.582 54.345 18.239 -0.073 -0.019 -0.658 C5 4QL 11 4QL C6 C10 C 0 1 Y N N 14.166 55.032 19.369 0.604 -1.210 -0.440 C6 4QL 12 4QL I3 I1 I 0 1 N N N 12.891 56.650 19.145 -0.355 -3.039 -0.792 I3 4QL 13 4QL C4 C11 C 0 1 Y N N 15.473 53.296 18.441 0.559 1.194 -0.432 C4 4QL 14 4QL I2 I2 I 0 1 N N N 16.226 52.235 16.826 -0.467 2.989 -0.773 I2 4QL 15 4QL C3 C12 C 0 1 Y N N 15.876 52.915 19.707 1.880 1.222 0.023 C3 4QL 16 4QL C10 C13 C 0 1 N N N 16.757 51.711 19.879 2.552 2.514 0.264 C10 4QL 17 4QL O12 O2 O 0 1 N N N 16.135 50.627 19.829 2.486 3.038 1.359 O12 4QL 18 4QL O11 O3 O 0 1 N N N 17.989 51.755 20.083 3.239 3.112 -0.728 O11 4QL 19 4QL C2 C14 C 0 1 Y N N 15.393 53.595 20.808 2.563 0.027 0.250 C2 4QL 20 4QL I1 I3 I 0 1 N N N 15.979 52.978 22.718 4.543 0.062 0.932 I1 4QL 21 4QL C1 C15 C 0 1 Y N N 14.538 54.674 20.631 1.926 -1.191 0.015 C1 4QL 22 4QL C7 C16 C 0 1 N N N 13.968 55.462 21.754 2.646 -2.459 0.247 C7 4QL 23 4QL O8 O4 O 0 1 N N N 12.740 55.393 21.945 3.284 -2.969 -0.652 O8 4QL 24 4QL O9 O5 O 0 1 N N N 14.713 56.168 22.446 2.595 -3.050 1.457 O9 4QL 25 4QL H1 H1 H 0 1 N N N 14.857 57.627 15.613 -3.986 0.938 -1.247 H1 4QL 26 4QL H2 H2 H 0 1 N N N 13.712 56.331 15.128 -4.043 -0.836 -1.386 H2 4QL 27 4QL H3 H3 H 0 1 N N N 16.527 55.936 14.262 -4.641 -1.004 1.015 H3 4QL 28 4QL H4 H4 H 0 1 N N N 15.688 57.348 13.535 -4.584 0.770 1.153 H4 4QL 29 4QL H5 H5 H 0 1 N N N 13.836 55.858 12.817 -6.383 0.960 -0.543 H5 4QL 30 4QL H6 H6 H 0 1 N N N 14.715 54.452 13.509 -6.440 -0.814 -0.681 H6 4QL 31 4QL H7 H7 H 0 1 N N N 16.223 54.384 11.814 -7.038 -0.982 1.719 H7 4QL 32 4QL H8 H8 H 0 1 N N N 16.289 56.172 11.661 -6.981 0.791 1.858 H8 4QL 33 4QL H9 H9 H 0 1 N N N 13.698 55.183 10.832 -8.780 0.982 0.162 H9 4QL 34 4QL H10 H10 H 0 1 N N N 15.005 54.302 9.971 -8.837 -0.792 0.023 H10 4QL 35 4QL H11 H11 H 0 1 N N N 15.946 56.644 9.410 -9.435 -0.961 2.424 H11 4QL 36 4QL H12 H12 H 0 1 N N N 14.336 57.259 9.916 -9.378 0.813 2.562 H12 4QL 37 4QL H13 H13 H 0 1 N N N 14.425 56.874 7.479 -11.177 1.003 0.867 H13 4QL 38 4QL H14 H14 H 0 1 N N N 14.859 55.155 7.764 -11.234 -0.771 0.728 H14 4QL 39 4QL H15 H15 H 0 1 N N N 13.249 55.770 8.270 -11.706 0.019 2.252 H15 4QL 40 4QL H16 H16 H 0 1 N N N 13.424 54.858 16.616 -1.583 -0.029 -2.066 H16 4QL 41 4QL H17 H17 H 0 1 N N N 18.326 50.872 20.183 3.662 3.957 -0.523 H17 4QL 42 4QL H18 H18 H 0 1 N N N 14.200 56.617 23.107 3.082 -3.879 1.561 H18 4QL 43 # 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 4QL C24 C23 SING N N 1 4QL C23 C22 SING N N 2 4QL C22 C21 SING N N 3 4QL C21 C20 SING N N 4 4QL C20 C19 SING N N 5 4QL C19 C18 SING N N 6 4QL C18 C17 SING N N 7 4QL C17 O25 DOUB N N 8 4QL C17 N13 SING N N 9 4QL I2 C4 SING N N 10 4QL N13 C5 SING N N 11 4QL C5 C4 DOUB Y N 12 4QL C5 C6 SING Y N 13 4QL C4 C3 SING Y N 14 4QL I3 C6 SING N N 15 4QL C6 C1 DOUB Y N 16 4QL C3 C10 SING N N 17 4QL C3 C2 DOUB Y N 18 4QL O12 C10 DOUB N N 19 4QL C10 O11 SING N N 20 4QL C1 C2 SING Y N 21 4QL C1 C7 SING N N 22 4QL C2 I1 SING N N 23 4QL C7 O8 DOUB N N 24 4QL C7 O9 SING N N 25 4QL C18 H1 SING N N 26 4QL C18 H2 SING N N 27 4QL C19 H3 SING N N 28 4QL C19 H4 SING N N 29 4QL C20 H5 SING N N 30 4QL C20 H6 SING N N 31 4QL C21 H7 SING N N 32 4QL C21 H8 SING N N 33 4QL C22 H9 SING N N 34 4QL C22 H10 SING N N 35 4QL C23 H11 SING N N 36 4QL C23 H12 SING N N 37 4QL C24 H13 SING N N 38 4QL C24 H14 SING N N 39 4QL C24 H15 SING N N 40 4QL N13 H16 SING N N 41 4QL O11 H17 SING N N 42 4QL O9 H18 SING N N 43 # 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 4QL InChI InChI 1.03 "InChI=1S/C16H18I3NO5/c1-2-3-4-5-6-7-8(21)20-14-12(18)9(15(22)23)11(17)10(13(14)19)16(24)25/h2-7H2,1H3,(H,20,21)(H,22,23)(H,24,25)" 4QL InChIKey InChI 1.03 STMIUHPXRYKWPU-UHFFFAOYSA-N 4QL SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=O)Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I" 4QL SMILES CACTVS 3.385 "CCCCCCCC(=O)Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I" 4QL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCCCCC(=O)Nc1c(c(c(c(c1I)C(=O)O)I)C(=O)O)I" 4QL SMILES "OpenEye OEToolkits" 2.0.4 "CCCCCCCC(=O)Nc1c(c(c(c(c1I)C(=O)O)I)C(=O)O)I" # 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 4QL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2,4,6-tris(iodanyl)-5-(octanoylamino)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 4QL "Create component" 2016-02-19 PDBJ 4QL "Initial release" 2016-11-09 RCSB #