data_H3J # _chem_comp.id H3J _chem_comp.name "3-methyl-2-[(pyridin-3-yl)oxy]cyclopenta-2,4-dien-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 187.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H3J _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 5QGQ _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 H3J N1 N1 N 0 1 Y N N 56.230 -39.439 81.528 -2.348 0.716 -1.314 N1 H3J 1 H3J C4 C1 C 0 1 N N N 59.171 -43.538 84.687 2.881 1.225 -0.312 C4 H3J 2 H3J C5 C2 C 0 1 N N N 57.147 -42.317 84.430 1.153 -0.247 0.405 C5 H3J 3 H3J C6 C3 C 0 1 Y N N 55.857 -40.395 83.666 -1.167 -0.387 0.394 C6 H3J 4 H3J C7 C4 C 0 1 Y N N 56.445 -40.409 82.421 -1.199 0.369 -0.770 C7 H3J 5 H3J C8 C5 C 0 1 Y N N 55.402 -38.445 81.862 -3.503 0.365 -0.784 C8 H3J 6 H3J C10 C6 C 0 1 Y N N 55.009 -39.360 84.003 -2.369 -0.775 0.981 C10 H3J 7 H3J C1 C7 C 0 1 N N N 55.815 -43.954 82.993 2.090 -2.439 -0.442 C1 H3J 8 H3J C2 C8 C 0 1 N N N 57.037 -43.448 83.651 2.108 -0.948 -0.225 C2 H3J 9 H3J C3 C9 C 0 1 N N N 58.308 -44.204 83.612 3.175 -0.038 -0.672 C3 H3J 10 H3J O1 O1 O 0 1 N N N 56.106 -41.402 84.596 0.019 -0.743 0.952 O1 H3J 11 H3J C9 C10 C 0 1 Y N N 54.771 -38.362 83.080 -3.552 -0.388 0.375 C9 H3J 12 H3J C11 C11 C 0 1 N N N 58.411 -42.324 85.133 1.585 1.193 0.398 C11 H3J 13 H3J O2 O2 O 0 1 N N N 58.767 -41.504 85.972 0.994 2.133 0.876 O2 H3J 14 H3J H1 H1 H 0 1 N N N 60.131 -43.874 85.050 3.483 2.101 -0.504 H1 H3J 15 H3J H2 H2 H 0 1 N N N 57.099 -41.228 82.159 -0.273 0.675 -1.234 H2 H3J 16 H3J H3 H3 H 0 1 N N N 55.219 -37.666 81.137 -4.423 0.669 -1.260 H3 H3J 17 H3J H4 H4 H 0 1 N N N 54.538 -39.331 84.975 -2.378 -1.364 1.887 H4 H3J 18 H3J H5 H5 H 0 1 N N N 54.993 -43.239 83.146 1.677 -2.658 -1.426 H5 H3J 19 H3J H6 H6 H 0 1 N N N 56.002 -44.073 81.916 3.107 -2.828 -0.380 H6 H3J 20 H3J H7 H7 H 0 1 N N N 55.541 -44.927 83.428 1.474 -2.911 0.324 H7 H3J 21 H3J H8 H8 H 0 1 N N N 58.567 -45.035 82.972 4.062 -0.340 -1.209 H8 H3J 22 H3J H9 H9 H 0 1 N N N 54.109 -37.540 83.308 -4.503 -0.671 0.803 H9 H3J 23 # # 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 H3J N1 C8 DOUB Y N 1 H3J N1 C7 SING Y N 2 H3J C8 C9 SING Y N 3 H3J C7 C6 DOUB Y N 4 H3J C1 C2 SING N N 5 H3J C9 C10 DOUB Y N 6 H3J C3 C2 SING N N 7 H3J C3 C4 DOUB N N 8 H3J C2 C5 DOUB N N 9 H3J C6 C10 SING Y N 10 H3J C6 O1 SING N N 11 H3J C5 O1 SING N N 12 H3J C5 C11 SING N N 13 H3J C4 C11 SING N N 14 H3J C11 O2 DOUB N N 15 H3J C4 H1 SING N N 16 H3J C7 H2 SING N N 17 H3J C8 H3 SING N N 18 H3J C10 H4 SING N N 19 H3J C1 H5 SING N N 20 H3J C1 H6 SING N N 21 H3J C1 H7 SING N N 22 H3J C3 H8 SING N N 23 H3J C9 H9 SING N N 24 # # 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 H3J SMILES ACDLabs 12.01 "n2cccc(OC=1C(C=CC=1C)=O)c2" H3J InChI InChI 1.03 "InChI=1S/C11H9NO2/c1-8-4-5-10(13)11(8)14-9-3-2-6-12-7-9/h2-7H,1H3" H3J InChIKey InChI 1.03 OXHUSRBHFWQZGQ-UHFFFAOYSA-N H3J SMILES_CANONICAL CACTVS 3.385 "CC1=C(Oc2cccnc2)C(=O)C=C1" H3J SMILES CACTVS 3.385 "CC1=C(Oc2cccnc2)C(=O)C=C1" H3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(C(=O)C=C1)Oc2cccnc2" H3J SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(C(=O)C=C1)Oc2cccnc2" # # 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 H3J "SYSTEMATIC NAME" ACDLabs 12.01 "3-methyl-2-[(pyridin-3-yl)oxy]cyclopenta-2,4-dien-1-one" H3J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-methyl-2-pyridin-3-yloxy-cyclopenta-2,4-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 H3J "Create component" 2018-06-11 RCSB H3J "Initial release" 2019-03-27 RCSB ##