data_RE8 # _chem_comp.id RE8 _chem_comp.name "4-[(E)-(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H14 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Acid red 88" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-13 _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 378.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RE8 _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 3W7A _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 RE8 OB4 OB4 O 0 1 N N N 5.174 21.234 23.763 -5.271 1.338 1.372 OB4 RE8 1 RE8 SB SB S 0 1 N N N 5.363 20.710 22.378 -4.766 1.357 -0.064 SB RE8 2 RE8 OB2 OB2 O 0 1 N N N 5.298 21.868 21.455 -5.555 0.416 -0.779 OB2 RE8 3 RE8 OB3 OB3 O 0 1 N N N 6.674 20.014 22.247 -4.661 2.724 -0.435 OB3 RE8 4 RE8 C14 C14 C 0 1 Y N N 4.164 19.724 21.992 -3.124 0.719 -0.048 C14 RE8 5 RE8 C13 C13 C 0 1 Y N N 3.209 19.541 22.977 -2.067 1.577 -0.043 C13 RE8 6 RE8 C12 C12 C 0 1 Y N N 2.099 18.742 22.792 -0.755 1.125 -0.031 C12 RE8 7 RE8 C15 C15 C 0 1 Y N N 4.019 19.034 20.659 -2.918 -0.672 -0.034 C15 RE8 8 RE8 C20 C20 C 0 1 Y N N 2.826 18.170 20.462 -1.596 -1.180 -0.021 C20 RE8 9 RE8 C19 C19 C 0 1 Y N N 2.618 17.492 19.260 -1.387 -2.563 -0.009 C19 RE8 10 RE8 C18 C18 C 0 1 Y N N 3.545 17.643 18.229 -2.458 -3.407 -0.008 C18 RE8 11 RE8 C17 C17 C 0 1 Y N N 4.670 18.468 18.399 -3.759 -2.911 -0.021 C17 RE8 12 RE8 C16 C16 C 0 1 Y N N 4.918 19.156 19.597 -3.999 -1.570 -0.033 C16 RE8 13 RE8 C11 C11 C 0 1 Y N N 1.856 18.111 21.584 -0.477 -0.238 -0.023 C11 RE8 14 RE8 N2 N2 N 0 1 N N N 0.785 17.265 21.544 0.809 -0.685 -0.011 N2 RE8 15 RE8 N1 N1 N 0 1 N N N -0.119 17.286 22.386 1.785 0.158 -0.013 N1 RE8 16 RE8 C1 C1 C 0 1 Y N N -1.017 16.218 22.275 3.068 -0.288 -0.001 C1 RE8 17 RE8 C10 C10 C 0 1 Y N N -1.994 15.896 23.361 4.187 0.654 -0.003 C10 RE8 18 RE8 C9 C9 C 0 1 Y N N -2.163 16.705 24.492 3.977 2.037 -0.015 C9 RE8 19 RE8 C8 C8 C 0 1 Y N N -3.130 16.370 25.440 5.048 2.882 -0.016 C8 RE8 20 RE8 C7 C7 C 0 1 Y N N -3.928 15.222 25.285 6.349 2.386 -0.004 C7 RE8 21 RE8 C6 C6 C 0 1 Y N N -3.797 14.384 24.169 6.588 1.045 0.008 C6 RE8 22 RE8 C5 C5 C 0 1 Y N N -2.850 14.675 23.189 5.509 0.146 0.009 C5 RE8 23 RE8 C4 C4 C 0 1 Y N N -2.678 13.854 22.064 5.718 -1.245 0.023 C4 RE8 24 RE8 C3 C3 C 0 1 Y N N -1.720 14.144 21.066 4.667 -2.107 0.024 C3 RE8 25 RE8 C2 C2 C 0 1 Y N N -0.873 15.265 21.128 3.348 -1.658 0.018 C2 RE8 26 RE8 OA1 OA1 O 0 1 N N N 0.057 15.507 20.135 2.329 -2.554 0.020 OA1 RE8 27 RE8 H1 H1 H 0 1 N N N 3.337 20.042 23.925 -2.256 2.641 -0.050 H1 RE8 28 RE8 H2 H2 H 0 1 N N N 1.404 18.606 23.608 0.057 1.837 -0.029 H2 RE8 29 RE8 H3 H3 H 0 1 N N N 1.752 16.860 19.130 -0.383 -2.961 0.001 H3 RE8 30 RE8 H4 H4 H 0 1 N N N 3.397 17.123 17.294 -2.296 -4.475 0.001 H4 RE8 31 RE8 H5 H5 H 0 1 N N N 5.367 18.576 17.581 -4.591 -3.600 -0.021 H5 RE8 32 RE8 H6 H6 H 0 1 N N N 5.797 19.775 19.697 -5.013 -1.199 -0.043 H6 RE8 33 RE8 H9 H9 H 0 1 N N N -1.549 17.583 24.629 2.972 2.434 -0.025 H9 RE8 34 RE8 H10 H10 H 0 1 N N N -3.268 17.001 26.305 4.884 3.949 -0.026 H10 RE8 35 RE8 H11 H11 H 0 1 N N N -4.658 14.981 26.043 7.180 3.075 -0.005 H11 RE8 36 RE8 H12 H12 H 0 1 N N N -4.429 13.514 24.069 7.603 0.675 0.017 H12 RE8 37 RE8 H13 H13 H 0 1 N N N -3.296 12.975 21.958 6.726 -1.633 0.032 H13 RE8 38 RE8 H14 H14 H 0 1 N N N -1.635 13.477 20.221 4.859 -3.170 0.039 H14 RE8 39 RE8 H15 H15 H 0 1 N N N 0.538 16.300 20.338 2.032 -2.810 0.904 H15 RE8 40 RE8 H16 H16 H 0 1 N N N 5.057 22.176 23.732 -6.172 1.671 1.476 H16 RE8 41 # # 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 RE8 C18 C17 DOUB Y N 1 RE8 C18 C19 SING Y N 2 RE8 C17 C16 SING Y N 3 RE8 C19 C20 DOUB Y N 4 RE8 C16 C15 DOUB Y N 5 RE8 OA1 C2 SING N N 6 RE8 C20 C15 SING Y N 7 RE8 C20 C11 SING Y N 8 RE8 C15 C14 SING Y N 9 RE8 C3 C2 DOUB Y N 10 RE8 C3 C4 SING Y N 11 RE8 C2 C1 SING Y N 12 RE8 OB2 SB DOUB N N 13 RE8 N2 C11 SING N N 14 RE8 N2 N1 DOUB N N 15 RE8 C11 C12 DOUB Y N 16 RE8 C14 SB SING N N 17 RE8 C14 C13 DOUB Y N 18 RE8 C4 C5 DOUB Y N 19 RE8 OB3 SB DOUB N N 20 RE8 C1 N1 SING N N 21 RE8 C1 C10 DOUB Y N 22 RE8 SB OB4 SING N N 23 RE8 C12 C13 SING Y N 24 RE8 C5 C10 SING Y N 25 RE8 C5 C6 SING Y N 26 RE8 C10 C9 SING Y N 27 RE8 C6 C7 DOUB Y N 28 RE8 C9 C8 DOUB Y N 29 RE8 C7 C8 SING Y N 30 RE8 C13 H1 SING N N 31 RE8 C12 H2 SING N N 32 RE8 C19 H3 SING N N 33 RE8 C18 H4 SING N N 34 RE8 C17 H5 SING N N 35 RE8 C16 H6 SING N N 36 RE8 C9 H9 SING N N 37 RE8 C8 H10 SING N N 38 RE8 C7 H11 SING N N 39 RE8 C6 H12 SING N N 40 RE8 C4 H13 SING N N 41 RE8 C3 H14 SING N N 42 RE8 OA1 H15 SING N N 43 RE8 OB4 H16 SING N N 44 # # 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 RE8 SMILES ACDLabs 12.01 "O=S(=O)(O)c4ccc(/N=N/c2c1ccccc1ccc2O)c3ccccc34" RE8 InChI InChI 1.03 "InChI=1S/C20H14N2O4S/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17/h1-12,23H,(H,24,25,26)/b22-21+" RE8 InChIKey InChI 1.03 JSAKRLDIZOGQTN-QURGRASLSA-N RE8 SMILES_CANONICAL CACTVS 3.370 "Oc1ccc2ccccc2c1N=Nc3ccc(c4ccccc34)[S](O)(=O)=O" RE8 SMILES CACTVS 3.370 "Oc1ccc2ccccc2c1N=Nc3ccc(c4ccccc34)[S](O)(=O)=O" RE8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)ccc(c2/N=N/c3ccc(c4c3cccc4)S(=O)(=O)O)O" RE8 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)ccc(c2N=Nc3ccc(c4c3cccc4)S(=O)(=O)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 RE8 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(E)-(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid" RE8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(E)-(2-oxidanylnaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic 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 RE8 "Create component" 2013-03-13 PDBJ RE8 "Initial release" 2014-02-12 RCSB RE8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RE8 _pdbx_chem_comp_synonyms.name "Acid red 88" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##