data_9ZZ # _chem_comp.id 9ZZ _chem_comp.name Erythrosin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H8 I4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-07 _chem_comp.pdbx_modified_date 2018-03-02 _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 835.892 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9ZZ _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 5OOH _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 9ZZ O3 O1 O 0 1 N N N 47.057 30.854 23.794 -1.134 -3.838 3.127 O3 9ZZ 1 9ZZ C4 C1 C 0 1 Y N N 48.835 33.672 21.363 1.243 0.589 -0.102 C4 9ZZ 2 9ZZ C5 C2 C 0 1 Y N N 48.839 34.987 21.674 2.458 1.259 -0.042 C5 9ZZ 3 9ZZ O4 O2 O 0 1 N N N 48.074 31.307 25.673 -0.740 -1.888 2.143 O4 9ZZ 4 9ZZ C6 C3 C 0 1 Y N N 49.355 35.427 22.860 3.644 0.543 -0.071 C6 9ZZ 5 9ZZ C7 C4 C 0 1 Y N N 49.854 34.491 23.736 3.630 -0.850 -0.161 C7 9ZZ 6 9ZZ C8 C5 C 0 1 Y N N 49.848 33.142 23.460 2.447 -1.526 -0.221 C8 9ZZ 7 9ZZ C9 C6 C 0 1 Y N N 49.323 32.718 22.248 1.238 -0.818 -0.193 C9 9ZZ 8 9ZZ C10 C7 C 0 1 N N N 47.765 31.823 18.561 -2.272 1.429 -0.087 C10 9ZZ 9 9ZZ C11 C8 C 0 1 N N N 47.614 30.563 18.086 -3.523 0.802 -0.145 C11 9ZZ 10 9ZZ C12 C9 C 0 1 N N N 49.252 31.332 21.863 -0.045 -1.520 -0.257 C12 9ZZ 11 9ZZ C13 C10 C 0 1 Y N N 49.793 30.287 22.778 -0.107 -2.991 -0.351 C13 9ZZ 12 9ZZ C14 C11 C 0 1 Y N N 50.879 29.532 22.339 0.198 -3.630 -1.553 C14 9ZZ 13 9ZZ C15 C12 C 0 1 Y N N 51.362 28.496 23.115 0.138 -5.008 -1.636 C15 9ZZ 14 9ZZ C C13 C 0 1 N N N 48.070 29.622 18.945 -3.613 -0.603 -0.242 C 9ZZ 15 9ZZ O O3 O 0 1 N N N 48.325 33.345 20.132 0.084 1.277 -0.069 O 9ZZ 16 9ZZ C1 C14 C 0 1 N N N 48.566 29.699 20.148 -2.486 -1.358 -0.282 C1 9ZZ 17 9ZZ C16 C15 C 0 1 Y N N 50.781 28.209 24.333 -0.223 -5.762 -0.533 C16 9ZZ 18 9ZZ C17 C16 C 0 1 Y N N 49.718 28.961 24.796 -0.528 -5.147 0.667 C17 9ZZ 19 9ZZ C18 C17 C 0 1 Y N N 49.213 30.008 24.026 -0.469 -3.760 0.774 C18 9ZZ 20 9ZZ C19 C18 C 0 1 N N N 48.068 30.788 24.570 -0.789 -3.099 2.055 C19 9ZZ 21 9ZZ C2 C19 C 0 1 N N N 48.700 31.017 20.629 -1.221 -0.740 -0.223 C2 9ZZ 22 9ZZ C3 C20 C 0 1 N N N 48.268 32.046 19.785 -1.119 0.669 -0.125 C3 9ZZ 23 9ZZ I I1 I 0 1 N N N 47.980 27.817 18.010 -5.492 -1.526 -0.326 I 9ZZ 24 9ZZ I1 I2 I 0 1 N N N 48.002 36.311 20.333 2.498 3.349 0.092 I1 9ZZ 25 9ZZ I2 I3 I 0 1 N N N 50.642 35.125 25.542 5.438 -1.908 -0.204 I2 9ZZ 26 9ZZ I3 I4 I 0 1 N N N 47.328 33.254 17.202 -2.150 3.515 0.056 I3 9ZZ 27 9ZZ O1 O4 O 0 1 N N N 49.366 36.754 23.133 4.828 1.201 -0.012 O1 9ZZ 28 9ZZ O2 O5 O 0 1 N N N 47.099 30.285 17.002 -4.545 1.477 -0.111 O2 9ZZ 29 9ZZ H6 H1 H 0 1 N N N 46.365 31.350 24.216 -1.334 -3.361 3.944 H6 9ZZ 30 9ZZ H1 H2 H 0 1 N N N 50.243 32.431 24.170 2.442 -2.604 -0.292 H1 9ZZ 31 9ZZ H2 H4 H 0 1 N N N 51.344 29.757 21.391 0.480 -3.049 -2.418 H2 9ZZ 32 9ZZ H3 H5 H 0 1 N N N 52.198 27.908 22.767 0.375 -5.500 -2.568 H3 9ZZ 33 9ZZ H H6 H 0 1 N N N 48.849 28.831 20.724 -2.559 -2.433 -0.356 H 9ZZ 34 9ZZ H4 H7 H 0 1 N N N 51.159 27.391 24.929 -0.266 -6.838 -0.610 H4 9ZZ 35 9ZZ H5 H8 H 0 1 N N N 49.277 28.737 25.756 -0.810 -5.743 1.523 H5 9ZZ 36 9ZZ HO1 H9 H 0 1 N N N 49.753 36.899 23.988 5.159 1.336 0.887 HO1 9ZZ 37 # 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 9ZZ O2 C11 DOUB N N 1 9ZZ I3 C10 SING N N 2 9ZZ I C SING N N 3 9ZZ C11 C10 SING N N 4 9ZZ C11 C SING N N 5 9ZZ C10 C3 DOUB N N 6 9ZZ C C1 DOUB N N 7 9ZZ C3 O SING N N 8 9ZZ C3 C2 SING N N 9 9ZZ O C4 SING N N 10 9ZZ C1 C2 SING N N 11 9ZZ I1 C5 SING N N 12 9ZZ C2 C12 DOUB N N 13 9ZZ C4 C5 SING Y N 14 9ZZ C4 C9 DOUB Y N 15 9ZZ C5 C6 DOUB Y N 16 9ZZ C12 C9 SING N N 17 9ZZ C12 C13 SING N N 18 9ZZ C9 C8 SING Y N 19 9ZZ C14 C13 DOUB Y N 20 9ZZ C14 C15 SING Y N 21 9ZZ C13 C18 SING Y N 22 9ZZ C6 O1 SING N N 23 9ZZ C6 C7 SING Y N 24 9ZZ C15 C16 DOUB Y N 25 9ZZ C8 C7 DOUB Y N 26 9ZZ C7 I2 SING N N 27 9ZZ O3 C19 SING N N 28 9ZZ C18 C19 SING N N 29 9ZZ C18 C17 DOUB Y N 30 9ZZ C16 C17 SING Y N 31 9ZZ C19 O4 DOUB N N 32 9ZZ O3 H6 SING N N 33 9ZZ C8 H1 SING N N 34 9ZZ C14 H2 SING N N 35 9ZZ C15 H3 SING N N 36 9ZZ C1 H SING N N 37 9ZZ C16 H4 SING N N 38 9ZZ C17 H5 SING N N 39 9ZZ O1 HO1 SING N N 40 # 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 9ZZ InChI InChI 1.03 "InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)" 9ZZ InChIKey InChI 1.03 LAINPTZBIXYTIZ-UHFFFAOYSA-N 9ZZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I" 9ZZ SMILES CACTVS 3.385 "OC(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I" 9ZZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C2=C3C=C(C(=O)C(=C3Oc4c2cc(c(c4I)O)I)I)I)C(=O)O" 9ZZ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C2=C3C=C(C(=O)C(=C3Oc4c2cc(c(c4I)O)I)I)I)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 9ZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2,4,5,7-tetrakis(iodanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-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 9ZZ "Create component" 2017-08-07 RCSB 9ZZ "Initial release" 2018-03-07 RCSB #