data_583 # _chem_comp.id 583 _chem_comp.name "4,4'-(1H-pyrazole-3,4-diyl)diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-19 _chem_comp.pdbx_modified_date 2015-08-28 _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 252.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 583 _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 5D9L _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 583 C1 C1 C 0 1 Y N N -1.547 11.334 27.637 0.680 1.757 0.040 C1 583 1 583 C2 C2 C 0 1 Y N N -0.535 10.458 28.025 -0.735 1.739 -0.031 C2 583 2 583 C3 C3 C 0 1 Y N N -2.733 11.080 26.774 1.572 0.572 0.078 C3 583 3 583 O1 O1 O 0 1 N N N -6.088 10.366 24.416 4.059 -2.723 0.186 O1 583 4 583 O2 O2 O 0 1 N N N -0.049 5.001 26.807 -3.977 -2.839 -0.202 O2 583 5 583 C11 C4 C 0 1 Y N N -3.746 10.046 24.837 2.165 -1.554 1.024 C11 583 6 583 C12 C5 C 0 1 Y N N 0.994 7.143 27.103 -1.954 -1.735 -0.789 C12 583 7 583 C13 C6 C 0 1 Y N N -1.348 6.821 27.546 -3.630 -0.597 0.510 C13 583 8 583 C14 C7 C 0 1 Y N N -4.974 10.604 25.174 3.238 -1.640 0.148 C14 583 9 583 C15 C8 C 0 1 Y N N -0.121 6.313 27.148 -3.192 -1.731 -0.161 C15 583 10 583 C4 C9 C 0 1 Y N N -1.243 12.545 28.281 1.073 3.062 0.062 C4 583 11 583 C5 C10 C 0 1 Y N N -0.370 9.013 27.796 -1.592 0.529 -0.076 C5 583 12 583 N1 N1 N 0 1 Y N N 0.306 11.152 28.825 -1.153 2.985 -0.050 N1 583 13 583 C6 C11 C 0 1 Y N N -3.969 11.646 27.088 2.657 0.486 -0.793 C6 583 14 583 C7 C12 C 0 1 Y N N -2.635 10.286 25.630 1.331 -0.456 0.988 C7 583 15 583 N2 N2 N 0 1 Y N N -0.130 12.430 28.997 -0.037 3.828 0.008 N2 583 16 583 C8 C13 C 0 1 Y N N 0.871 8.482 27.434 -1.155 -0.611 -0.749 C8 583 17 583 C9 C14 C 0 1 Y N N -1.469 8.161 27.866 -2.836 0.530 0.554 C9 583 18 583 C10 C15 C 0 1 Y N N -5.083 11.406 26.302 3.485 -0.616 -0.756 C10 583 19 583 H1 H1 H 0 1 N N N -6.831 10.824 24.792 3.782 -3.447 -0.392 H1 583 20 583 H2 H2 H 0 1 N N N -0.906 4.602 26.901 -3.828 -3.454 0.530 H2 583 21 583 H3 H3 H 0 1 N N N -3.658 9.426 23.957 1.976 -2.352 1.726 H3 583 22 583 H4 H4 H 0 1 N N N 1.954 6.744 26.810 -1.615 -2.620 -1.306 H4 583 23 583 H5 H5 H 0 1 N N N -2.208 6.171 27.606 -4.593 -0.596 0.998 H5 583 24 583 H6 H6 H 0 1 N N N -1.833 13.446 28.204 2.091 3.419 0.114 H6 583 25 583 H8 H8 H 0 1 N N N -4.058 12.281 27.957 2.849 1.283 -1.497 H8 583 26 583 H9 H9 H 0 1 N N N -1.683 9.854 25.360 0.491 -0.392 1.664 H9 583 27 583 H10 H10 H 0 1 N N N 1.741 9.121 27.412 -0.192 -0.615 -1.238 H10 583 28 583 H11 H11 H 0 1 N N N -2.428 8.551 28.174 -3.177 1.412 1.075 H11 583 29 583 H12 H12 H 0 1 N N N -6.035 11.842 26.566 4.320 -0.687 -1.436 H12 583 30 583 H7 H7 H 0 1 N N N 0.302 13.141 29.552 -0.057 4.798 0.009 H7 583 31 # 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 583 O1 C14 SING N N 1 583 C11 C14 DOUB Y N 2 583 C11 C7 SING Y N 3 583 C14 C10 SING Y N 4 583 C7 C3 DOUB Y N 5 583 C10 C6 DOUB Y N 6 583 C3 C6 SING Y N 7 583 C3 C1 SING N N 8 583 O2 C15 SING N N 9 583 C12 C15 DOUB Y N 10 583 C12 C8 SING Y N 11 583 C15 C13 SING Y N 12 583 C8 C5 DOUB Y N 13 583 C13 C9 DOUB Y N 14 583 C1 C2 SING Y N 15 583 C1 C4 DOUB Y N 16 583 C5 C9 SING Y N 17 583 C5 C2 SING N N 18 583 C2 N1 DOUB Y N 19 583 C4 N2 SING Y N 20 583 N1 N2 SING Y N 21 583 O1 H1 SING N N 22 583 O2 H2 SING N N 23 583 C11 H3 SING N N 24 583 C12 H4 SING N N 25 583 C13 H5 SING N N 26 583 C4 H6 SING N N 27 583 C6 H8 SING N N 28 583 C7 H9 SING N N 29 583 C8 H10 SING N N 30 583 C9 H11 SING N N 31 583 C10 H12 SING N N 32 583 N2 H7 SING N N 33 # 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 583 SMILES ACDLabs 12.01 "c1(c(nnc1)c2ccc(O)cc2)c3ccc(O)cc3" 583 InChI InChI 1.03 "InChI=1S/C15H12N2O2/c18-12-5-1-10(2-6-12)14-9-16-17-15(14)11-3-7-13(19)8-4-11/h1-9,18-19H,(H,16,17)" 583 InChIKey InChI 1.03 FHGTUVGVZRNUDB-UHFFFAOYSA-N 583 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)c2c[nH]nc2c3ccc(O)cc3" 583 SMILES CACTVS 3.385 "Oc1ccc(cc1)c2c[nH]nc2c3ccc(O)cc3" 583 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c[nH]nc2c3ccc(cc3)O)O" 583 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c[nH]nc2c3ccc(cc3)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 583 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(1H-pyrazole-3,4-diyl)diphenol" 583 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[3-(4-hydroxyphenyl)-1H-pyrazol-4-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 583 "Create component" 2015-08-19 RCSB 583 "Initial release" 2015-09-02 RCSB #