data_PX5 # _chem_comp.id PX5 _chem_comp.name "4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-(benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dienone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-30 _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 243.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PX5 _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 3O6T _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 PX5 C1 C1 C 0 1 Y N N 30.044 -20.299 20.518 3.769 -1.928 -0.010 C1 PX5 1 PX5 C2 C2 C 0 1 Y N N 30.802 -21.029 19.668 2.407 -1.949 -0.022 C2 PX5 2 PX5 C3 C3 C 0 1 Y N N 30.333 -21.312 18.428 1.675 -0.745 -0.012 C3 PX5 3 PX5 C4 C4 C 0 1 Y N N 29.097 -20.886 18.032 2.378 0.464 0.010 C4 PX5 4 PX5 C5 C5 C 0 1 Y N N 28.338 -20.142 18.918 3.771 0.466 0.023 C5 PX5 5 PX5 C6 C6 C 0 1 Y N N 28.810 -19.846 20.155 4.460 -0.725 0.012 C6 PX5 6 PX5 S7 S7 S 0 1 Y N N 28.666 -21.286 16.512 1.204 1.776 0.017 S7 PX5 7 PX5 C8 C8 C 0 1 Y N N 30.151 -22.054 16.384 -0.084 0.657 -0.009 C8 PX5 8 PX5 N9 N9 N 0 1 Y N N 30.895 -21.994 17.462 0.342 -0.549 -0.021 N9 PX5 9 PX5 C10 C10 C 0 1 N N N 30.724 -22.844 15.284 -1.541 1.041 -0.017 C10 PX5 10 PX5 C11 C11 C 0 1 N N N 32.196 -22.672 15.382 -2.177 0.496 -1.257 C11 PX5 11 PX5 C12 C12 C 0 1 N N N 33.065 -23.635 15.583 -2.966 -0.570 -1.256 C12 PX5 12 PX5 C13 C13 C 0 1 N N N 32.607 -24.911 16.084 -3.255 -1.256 0.017 C13 PX5 13 PX5 C14 C14 C 0 1 N N N 31.141 -25.114 16.331 -2.969 -0.530 1.269 C14 PX5 14 PX5 C15 C15 C 0 1 N N N 30.238 -24.268 15.452 -2.179 0.535 1.238 C15 PX5 15 PX5 O16 O16 O 0 1 N N N 30.321 -22.410 14.037 -1.640 2.467 -0.038 O16 PX5 16 PX5 O17 O17 O 0 1 N N N 33.389 -25.776 16.288 -3.714 -2.383 0.035 O17 PX5 17 PX5 H1 H1 H 0 1 N N N 30.423 -20.071 21.503 4.317 -2.859 -0.014 H1 PX5 18 PX5 H2 H2 H 0 1 N N N 31.775 -21.384 19.975 1.885 -2.895 -0.039 H2 PX5 19 PX5 H5 H5 H 0 1 N N N 27.360 -19.793 18.622 4.310 1.402 0.040 H5 PX5 20 PX5 H6 H6 H 0 1 N N N 28.217 -19.260 20.842 5.540 -0.724 0.021 H6 PX5 21 PX5 H11 H11 H 0 1 N N N 32.584 -21.669 15.279 -1.984 0.993 -2.196 H11 PX5 22 PX5 H12 H12 H 0 1 N N N 34.113 -23.475 15.376 -3.395 -0.931 -2.179 H12 PX5 23 PX5 H14 H14 H 0 1 N N N 30.761 -25.803 17.071 -3.399 -0.863 2.202 H14 PX5 24 PX5 H15 H15 H 0 1 N N N 29.337 -24.645 14.991 -1.988 1.061 2.162 H15 PX5 25 PX5 HO16 HO16 H 0 0 N N N 30.720 -22.954 13.368 -2.549 2.798 -0.044 HO16 PX5 26 # # 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 PX5 C1 C2 DOUB Y N 1 PX5 C1 C6 SING Y N 2 PX5 C2 C3 SING Y N 3 PX5 C3 C4 DOUB Y N 4 PX5 C3 N9 SING Y N 5 PX5 C4 C5 SING Y N 6 PX5 C4 S7 SING Y N 7 PX5 C5 C6 DOUB Y N 8 PX5 S7 C8 SING Y N 9 PX5 C8 N9 DOUB Y N 10 PX5 C8 C10 SING N N 11 PX5 C10 C11 SING N N 12 PX5 C10 C15 SING N N 13 PX5 C10 O16 SING N N 14 PX5 C11 C12 DOUB N N 15 PX5 C12 C13 SING N N 16 PX5 C13 C14 SING N N 17 PX5 C13 O17 DOUB N N 18 PX5 C14 C15 DOUB N N 19 PX5 C1 H1 SING N N 20 PX5 C2 H2 SING N N 21 PX5 C5 H5 SING N N 22 PX5 C6 H6 SING N N 23 PX5 C11 H11 SING N N 24 PX5 C12 H12 SING N N 25 PX5 C14 H14 SING N N 26 PX5 C15 H15 SING N N 27 PX5 O16 HO16 SING N N 28 # # 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 PX5 SMILES ACDLabs 12.01 "O=C3C=CC(O)(c1nc2ccccc2s1)C=C3" PX5 SMILES_CANONICAL CACTVS 3.370 "OC1(C=CC(=O)C=C1)c2sc3ccccc3n2" PX5 SMILES CACTVS 3.370 "OC1(C=CC(=O)C=C1)c2sc3ccccc3n2" PX5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)O" PX5 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)O" PX5 InChI InChI 1.03 "InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H" PX5 InChIKey InChI 1.03 SDYBYKXWYDVVKP-UHFFFAOYSA-N # # 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 PX5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one" PX5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-(1,3-benzothiazol-2-yl)-4-hydroxy-cyclohexa-2,5-dien-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PX5 "Create component" 2010-08-30 PDBJ PX5 "Modify aromatic_flag" 2011-06-04 RCSB PX5 "Modify descriptor" 2011-06-04 RCSB PX5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PX5 _pdbx_chem_comp_synonyms.name "4-(benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dienone" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##