data_A0B # _chem_comp.id A0B _chem_comp.name "Phloxine B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H3 Br4 Cl4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Cyanosine _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2017-08-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 784.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0B _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 5OOG _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 A0B O3 O1 O 0 1 N N N 15.405 -14.290 5.983 1.462 -1.160 -3.033 O3 A0B 1 A0B C4 C1 C 0 1 Y N N 18.853 -11.717 6.069 0.237 2.456 0.041 C4 A0B 2 A0B C5 C2 C 0 1 Y N N 19.722 -11.342 7.022 -0.483 3.611 0.034 C5 A0B 3 A0B O4 O2 O 0 1 N N N 14.617 -15.498 4.312 1.479 1.059 -2.981 O4 A0B 4 A0B C6 C3 C 0 1 Y N N 19.311 -10.803 8.320 -1.884 3.573 0.026 C6 A0B 5 A0B C7 C4 C 0 1 Y N N 17.849 -10.690 8.514 -2.556 2.355 0.023 C7 A0B 6 A0B C8 C5 C 0 1 Y N N 16.944 -11.005 7.466 -1.838 1.170 0.029 C8 A0B 7 A0B C9 C6 C 0 1 N N N 14.701 -11.042 6.601 -1.822 -1.187 0.034 C9 A0B 8 A0B C10 C7 C 0 1 N N N 13.363 -10.752 6.821 -2.524 -2.382 0.032 C10 A0B 9 A0B C11 C8 C 0 1 N N N 12.355 -11.080 5.869 -1.835 -3.590 0.040 C11 A0B 10 A0B C12 C9 C 0 1 N N N 12.834 -11.732 4.701 -0.434 -3.609 0.049 C12 A0B 11 A0B C13 C10 C 0 1 Y N N 16.922 -12.736 4.029 1.783 0.016 0.056 C13 A0B 12 A0B C14 C11 C 0 1 Y N N 16.469 -14.083 3.856 2.502 0.018 -1.159 C14 A0B 13 A0B C15 C12 C 0 1 Y N N 16.917 -14.818 2.765 3.894 0.028 -1.135 C15 A0B 14 A0B C C13 C 0 1 N N N 14.163 -11.984 4.454 0.270 -2.444 0.050 C A0B 15 A0B O O3 O -1 1 N N N 20.148 -10.433 9.147 -2.584 4.724 0.020 O A0B 16 A0B C1 C14 C 0 1 N N N 15.115 -11.640 5.407 -0.410 -1.215 0.043 C1 A0B 17 A0B C16 C15 C 0 1 Y N N 17.772 -14.240 1.831 4.566 0.035 0.078 C16 A0B 18 A0B C17 C16 C 0 1 Y N N 18.187 -12.921 1.984 3.862 0.032 1.271 C17 A0B 19 A0B C18 C17 C 0 1 Y N N 17.756 -12.172 3.076 2.477 0.029 1.267 C18 A0B 20 A0B C19 C18 C 0 1 N N N 15.425 -14.668 4.797 1.782 0.010 -2.448 C19 A0B 21 A0B C2 C19 C 0 1 N N N 16.538 -11.930 5.229 0.310 0.006 0.046 C2 A0B 22 A0B C3 C20 C 0 1 Y N N 17.437 -11.565 6.227 -0.426 1.217 0.038 C3 A0B 23 A0B O1 O4 O 0 1 N N N 15.597 -10.755 7.620 -2.487 -0.013 0.027 O1 A0B 24 A0B O2 O5 O 0 1 N N N 11.134 -10.763 6.029 -2.520 -4.750 0.039 O2 A0B 25 A0B BR BR1 BR 0 0 N N N 11.548 -12.341 3.449 0.484 -5.262 0.059 BR A0B 26 A0B BR1 BR2 BR 0 0 N N N 12.854 -9.921 8.426 -4.415 -2.369 0.021 BR1 A0B 27 A0B BR2 BR3 BR 0 0 N N N 17.268 -10.289 10.279 -4.447 2.317 0.013 BR2 A0B 28 A0B BR3 BR4 BR 0 0 N N N 21.580 -11.430 6.723 0.413 5.277 0.037 BR3 A0B 29 A0B CL CL1 CL 0 0 N N N 18.200 -10.519 3.222 1.605 0.027 2.768 CL A0B 30 A0B CL1 CL2 CL 0 0 N N N 19.238 -12.213 0.816 4.720 0.040 2.780 CL1 A0B 31 A0B CL2 CL3 CL 0 0 N N N 18.306 -15.159 0.475 6.302 0.038 0.102 CL2 A0B 32 A0B CL3 CL4 CL 0 0 N N N 16.413 -16.454 2.566 4.789 0.031 -2.622 CL3 A0B 33 A0B H2 H1 H 0 1 N N N 14.696 -14.724 6.442 0.991 -1.115 -3.877 H2 A0B 34 A0B H1 H2 H 0 1 N N N 19.234 -12.147 5.154 1.316 2.491 0.043 H1 A0B 35 A0B H H5 H 0 1 N N N 14.465 -12.446 3.526 1.350 -2.465 0.058 H A0B 36 # # 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 A0B CL2 C16 SING N N 1 A0B CL1 C17 SING N N 2 A0B C16 C17 DOUB Y N 3 A0B C16 C15 SING Y N 4 A0B C17 C18 SING Y N 5 A0B CL3 C15 SING N N 6 A0B C15 C14 DOUB Y N 7 A0B C18 CL SING N N 8 A0B C18 C13 DOUB Y N 9 A0B BR C12 SING N N 10 A0B C14 C13 SING Y N 11 A0B C14 C19 SING N N 12 A0B C13 C2 SING N N 13 A0B O4 C19 DOUB N N 14 A0B C C12 DOUB N N 15 A0B C C1 SING N N 16 A0B C12 C11 SING N N 17 A0B C19 O3 SING N N 18 A0B C2 C1 DOUB N N 19 A0B C2 C3 SING N N 20 A0B C1 C9 SING N N 21 A0B C11 O2 DOUB N N 22 A0B C11 C10 SING N N 23 A0B C4 C3 DOUB Y N 24 A0B C4 C5 SING Y N 25 A0B C3 C8 SING Y N 26 A0B C9 C10 DOUB N N 27 A0B C9 O1 SING N N 28 A0B BR3 C5 SING N N 29 A0B C10 BR1 SING N N 30 A0B C5 C6 DOUB Y N 31 A0B C8 O1 SING N N 32 A0B C8 C7 DOUB Y N 33 A0B C6 C7 SING Y N 34 A0B C6 O SING N N 35 A0B C7 BR2 SING N N 36 A0B O3 H2 SING N N 37 A0B C4 H1 SING N N 38 A0B C H SING N N 39 # # 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 A0B InChI InChI 1.03 "InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)/p-1" A0B InChIKey InChI 1.03 RIVZUHBWXRGVOG-UHFFFAOYSA-M A0B SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br" A0B SMILES CACTVS 3.385 "OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br" A0B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3=C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br" A0B SMILES "OpenEye OEToolkits" 2.0.6 "c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3=C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br" # _pdbx_chem_comp_identifier.comp_id A0B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2,4,5,7-tetrakis(bromanyl)-9-[2-carboxy-3,4,5,6-tetrakis(chloranyl)phenyl]-6-oxidanylidene-xanthen-3-olate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A0B "Create component" 2017-08-08 EBI A0B "Other modification" 2017-08-09 EBI A0B "Initial release" 2018-03-07 RCSB A0B "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A0B _pdbx_chem_comp_synonyms.name Cyanosine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##