data_ISJ # _chem_comp.id ISJ _chem_comp.name "(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Chorismic Acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-29 _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 226.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ISJ _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 3TRU _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 ISJ C1 C1 C 0 1 N N R -34.812 -21.384 -42.815 0.129 0.927 0.674 C1 ISJ 1 ISJ C2 C2 C 0 1 N N N -34.091 -20.133 -42.282 -0.858 -0.205 0.795 C2 ISJ 2 ISJ C3 C3 C 0 1 N N N -34.767 -19.234 -41.408 -1.832 -0.347 -0.123 C3 ISJ 3 ISJ C4 C4 C 0 1 N N N -36.199 -19.523 -41.079 -1.922 0.616 -1.243 C4 ISJ 4 ISJ C5 C5 C 0 1 N N N -36.758 -20.646 -41.453 -1.326 1.796 -1.145 C5 ISJ 5 ISJ C6 C6 C 0 1 N N R -36.145 -21.789 -42.141 -0.563 2.162 0.100 C6 ISJ 6 ISJ C7 C7 C 0 1 N N N -34.133 -18.054 -40.845 -2.802 -1.454 -0.014 C7 ISJ 7 ISJ O8 O8 O 0 1 N N N -33.082 -17.767 -41.087 -2.724 -2.242 0.908 O8 ISJ 8 ISJ O9 O9 O 0 1 N N N -34.807 -17.310 -39.999 -3.775 -1.591 -0.936 O9 ISJ 9 ISJ O10 O10 O 0 1 N N N -37.068 -22.190 -43.069 -1.467 2.693 1.071 O10 ISJ 10 ISJ O11 O11 O 0 1 N N N -33.853 -22.465 -42.910 1.196 0.535 -0.192 O11 ISJ 11 ISJ C12 C12 C 0 1 N N N -34.349 -23.763 -43.117 2.216 -0.171 0.365 C12 ISJ 12 ISJ C13 C13 C 0 1 N N N -34.504 -24.383 -44.490 3.404 -0.508 -0.439 C13 ISJ 13 ISJ O14 O14 O 0 1 N N N -35.047 -23.727 -45.352 3.473 -0.154 -1.599 O14 ISJ 14 ISJ O15 O15 O 0 1 N N N -34.021 -25.597 -44.704 4.415 -1.208 0.113 O15 ISJ 15 ISJ C16 C16 C 0 1 N N N -34.647 -24.544 -42.048 2.140 -0.559 1.639 C16 ISJ 16 ISJ H1 H1 H 0 1 N N N -35.187 -21.112 -43.813 0.532 1.162 1.659 H1 ISJ 17 ISJ H2 H2 H 0 1 N N N -33.069 -19.936 -42.572 -0.785 -0.901 1.617 H2 ISJ 18 ISJ H4 H4 H 0 1 N N N -36.777 -18.797 -40.527 -2.471 0.358 -2.137 H4 ISJ 19 ISJ H5 H5 H 0 1 N N N -37.809 -20.745 -41.225 -1.389 2.498 -1.962 H5 ISJ 20 ISJ H6 H6 H 0 1 N N N -35.895 -22.600 -41.441 0.186 2.915 -0.144 H6 ISJ 21 ISJ HO9 HO9 H 0 1 N N N -34.260 -16.592 -39.702 -4.387 -2.331 -0.822 HO9 ISJ 22 ISJ HO10 HO10 H 0 0 N N N -37.875 -22.432 -42.630 -1.944 3.481 0.775 HO10 ISJ 23 ISJ HO15 HO15 H 0 0 N N N -34.172 -25.843 -45.609 5.173 -1.404 -0.453 HO15 ISJ 24 ISJ H16 H16 H 0 1 N N N -34.978 -25.561 -42.198 2.986 -1.040 2.108 H16 ISJ 25 ISJ H16A H16A H 0 0 N N N -34.553 -24.149 -41.047 1.234 -0.393 2.201 H16A ISJ 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 ISJ C1 C2 SING N N 1 ISJ C1 C6 SING N N 2 ISJ C1 O11 SING N N 3 ISJ C2 C3 DOUB N N 4 ISJ C3 C4 SING N N 5 ISJ C3 C7 SING N N 6 ISJ C4 C5 DOUB N N 7 ISJ C5 C6 SING N N 8 ISJ C6 O10 SING N N 9 ISJ C7 O8 DOUB N N 10 ISJ C7 O9 SING N N 11 ISJ O11 C12 SING N N 12 ISJ C12 C13 SING N N 13 ISJ C12 C16 DOUB N N 14 ISJ C13 O14 DOUB N N 15 ISJ C13 O15 SING N N 16 ISJ C1 H1 SING N N 17 ISJ C2 H2 SING N N 18 ISJ C4 H4 SING N N 19 ISJ C5 H5 SING N N 20 ISJ C6 H6 SING N N 21 ISJ O9 HO9 SING N N 22 ISJ O10 HO10 SING N N 23 ISJ O15 HO15 SING N N 24 ISJ C16 H16 SING N N 25 ISJ C16 H16A SING N N 26 # # 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 ISJ SMILES ACDLabs 12.01 "O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1" ISJ InChI InChI 1.03 "InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1" ISJ InChIKey InChI 1.03 WTFXTQVDAKGDEY-HTQZYQBOSA-N ISJ SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O" ISJ SMILES CACTVS 3.370 "O[CH]1C=CC(=C[CH]1OC(=C)C(O)=O)C(O)=O" ISJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O" ISJ SMILES "OpenEye OEToolkits" 1.7.2 "C=C(C(=O)O)OC1C=C(C=CC1O)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 ISJ "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid" ISJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3R,4R)-4-oxidanyl-3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohexa-1,5-diene-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 ISJ "Create component" 2011-08-29 PDBJ ISJ "Other modification" 2011-09-14 PDBJ ISJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ISJ _pdbx_chem_comp_synonyms.name "Chorismic Acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##