data_PJA # _chem_comp.id PJA _chem_comp.name "4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Psoromic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-08 _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 358.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PJA _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 4EHM _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 PJA O O O 0 1 N N N 5.186 18.155 27.385 -2.921 3.244 0.560 O PJA 1 PJA CAN CAN C 0 1 N N N 5.601 18.730 26.067 -2.090 2.438 0.196 CAN PJA 2 PJA CBB CBB C 0 1 Y N N 5.742 20.291 25.890 -2.407 1.008 0.198 CBB PJA 3 PJA CBF CBF C 0 1 Y N N 5.630 20.844 24.599 -1.498 0.080 -0.321 CBF PJA 4 PJA OAS OAS O 0 1 N N N 5.420 19.886 23.648 -0.348 0.454 -0.914 OAS PJA 5 PJA CBE CBE C 0 1 Y N N 6.268 19.995 22.555 0.866 0.073 -0.457 CBE PJA 6 PJA CBA CBA C 0 1 Y N N 7.129 18.910 22.310 1.826 1.105 -0.352 CBA PJA 7 PJA CAU CAU C 0 1 N N N 7.208 17.653 23.181 1.461 2.483 -0.729 CAU PJA 8 PJA OAH OAH O 0 1 N N N 6.551 16.657 22.793 0.384 2.706 -1.246 OAH PJA 9 PJA OAE OAE O 0 1 N N N 7.941 17.686 24.206 2.322 3.494 -0.501 OAE PJA 10 PJA CAL CAL C 0 1 Y N N 7.981 18.931 21.206 3.113 0.832 0.105 CAL PJA 11 PJA CAZ CAZ C 0 1 Y N N 7.997 20.009 20.316 3.451 -0.461 0.458 CAZ PJA 12 PJA OAQ OAQ O 0 1 N N N 8.849 20.020 19.247 4.705 -0.740 0.905 OAQ PJA 13 PJA CAA CAA C 0 1 N N N 9.331 18.734 18.857 5.623 0.352 0.985 CAA PJA 14 PJA CAY CAY C 0 1 Y N N 7.150 21.096 20.554 2.510 -1.471 0.355 CAY PJA 15 PJA CAD CAD C 0 1 N N N 7.144 22.311 19.605 2.889 -2.877 0.743 CAD PJA 16 PJA CBD CBD C 0 1 Y N N 6.305 21.075 21.670 1.216 -1.212 -0.101 CBD PJA 17 PJA OAR OAR O 0 1 N N N 5.532 22.194 21.757 0.396 -2.301 -0.147 OAR PJA 18 PJA CBC CBC C 0 1 N N N 5.613 22.867 22.947 -0.787 -2.240 -0.772 CBC PJA 19 PJA OAG OAG O 0 1 N N N 5.488 24.084 22.850 -1.021 -2.963 -1.720 OAG PJA 20 PJA CBG CBG C 0 1 Y N N 5.756 22.209 24.348 -1.797 -1.285 -0.295 CBG PJA 21 PJA CAW CAW C 0 1 Y N N 5.999 23.085 25.413 -3.031 -1.720 0.196 CAW PJA 22 PJA CAC CAC C 0 1 N N N 6.160 24.598 25.281 -3.376 -3.187 0.176 CAC PJA 23 PJA CAK CAK C 0 1 Y N N 6.124 22.575 26.680 -3.933 -0.807 0.699 CAK PJA 24 PJA CAX CAX C 0 1 Y N N 6.002 21.218 26.920 -3.628 0.548 0.728 CAX PJA 25 PJA OAJ OAJ O 0 1 N N N 6.135 20.851 28.218 -4.509 1.428 1.262 OAJ PJA 26 PJA H2 H2 H 0 1 N N N 5.805 18.074 25.234 -1.118 2.776 -0.132 H2 PJA 27 PJA H4 H4 H 0 1 N N N 7.919 16.841 24.639 2.038 4.380 -0.765 H4 PJA 28 PJA H5 H5 H 0 1 N N N 8.643 18.095 21.035 3.842 1.625 0.183 H5 PJA 29 PJA H6 H6 H 0 1 N N N 10.005 18.841 17.995 6.583 -0.008 1.355 H6 PJA 30 PJA H7 H7 H 0 1 N N N 9.878 18.278 19.695 5.756 0.788 -0.005 H7 PJA 31 PJA H8 H8 H 0 1 N N N 8.481 18.092 18.581 5.231 1.107 1.666 H8 PJA 32 PJA H9 H9 H 0 1 N N N 6.403 22.151 18.808 2.678 -3.032 1.801 H9 PJA 33 PJA H10 H10 H 0 1 N N N 6.883 23.217 20.171 2.312 -3.586 0.149 H10 PJA 34 PJA H11 H11 H 0 1 N N N 8.142 22.432 19.158 3.953 -3.030 0.559 H11 PJA 35 PJA H12 H12 H 0 1 N N N 5.179 25.083 25.392 -3.048 -3.649 1.107 H12 PJA 36 PJA H13 H13 H 0 1 N N N 6.841 24.964 26.064 -4.454 -3.305 0.071 H13 PJA 37 PJA H14 H14 H 0 1 N N N 6.577 24.837 24.292 -2.874 -3.666 -0.665 H14 PJA 38 PJA H15 H15 H 0 1 N N N 6.321 23.244 27.504 -4.885 -1.149 1.078 H15 PJA 39 PJA H16 H16 H 0 1 N N N 5.885 19.940 28.317 -5.145 1.783 0.626 H16 PJA 40 # # 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 PJA CAA OAQ SING N N 1 PJA OAQ CAZ SING N N 2 PJA CAD CAY SING N N 3 PJA CAZ CAY DOUB Y N 4 PJA CAZ CAL SING Y N 5 PJA CAY CBD SING Y N 6 PJA CAL CBA DOUB Y N 7 PJA CBD OAR SING N N 8 PJA CBD CBE DOUB Y N 9 PJA OAR CBC SING N N 10 PJA CBA CBE SING Y N 11 PJA CBA CAU SING N N 12 PJA CBE OAS SING N N 13 PJA OAH CAU DOUB N N 14 PJA OAG CBC DOUB N N 15 PJA CBC CBG SING N N 16 PJA CAU OAE SING N N 17 PJA OAS CBF SING N N 18 PJA CBG CBF DOUB Y N 19 PJA CBG CAW SING Y N 20 PJA CBF CBB SING Y N 21 PJA CAC CAW SING N N 22 PJA CAW CAK DOUB Y N 23 PJA CBB CAN SING N N 24 PJA CBB CAX DOUB Y N 25 PJA CAN O DOUB N N 26 PJA CAK CAX SING Y N 27 PJA CAX OAJ SING N N 28 PJA CAN H2 SING N N 29 PJA OAE H4 SING N N 30 PJA CAL H5 SING N N 31 PJA CAA H6 SING N N 32 PJA CAA H7 SING N N 33 PJA CAA H8 SING N N 34 PJA CAD H9 SING N N 35 PJA CAD H10 SING N N 36 PJA CAD H11 SING N N 37 PJA CAC H12 SING N N 38 PJA CAC H13 SING N N 39 PJA CAC H14 SING N N 40 PJA CAK H15 SING N N 41 PJA OAJ H16 SING N N 42 # # 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 PJA SMILES ACDLabs 12.01 "O=C(O)c1c2Oc3c(C(=O)Oc2c(c(OC)c1)C)c(cc(O)c3C=O)C" PJA InChI InChI 1.03 "InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)" PJA InChIKey InChI 1.03 FUCWJKJZOHOLEO-UHFFFAOYSA-N PJA SMILES_CANONICAL CACTVS 3.370 "COc1cc(C(O)=O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C" PJA SMILES CACTVS 3.370 "COc1cc(C(O)=O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C" PJA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c2c1C(=O)Oc3c(c(cc(c3O2)C(=O)O)OC)C)C=O)O" PJA SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c2c1C(=O)Oc3c(c(cc(c3O2)C(=O)O)OC)C)C=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 PJA "SYSTEMATIC NAME" ACDLabs 12.01 "4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid" PJA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "10-methanoyl-3-methoxy-4,7-dimethyl-9-oxidanyl-6-oxidanylidene-benzo[b][1,4]benzodioxepine-1-carboxylic 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 PJA "Create component" 2012-05-08 PDBJ PJA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PJA _pdbx_chem_comp_synonyms.name "Psoromic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##