data_3JN # _chem_comp.id 3JN _chem_comp.name "3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-carboxy-propenyl-phthalic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-27 _chem_comp.pdbx_modified_date 2021-03-01 _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 250.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3JN _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 4R5H _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 3JN O15 O15 O 0 1 N N N 0.831 -1.364 -0.328 -4.436 0.852 1.028 O15 3JN 1 3JN C11 C11 C 0 1 N N N 1.567 -1.509 0.680 -4.708 -0.021 0.238 C11 3JN 2 3JN O12 O12 O 0 1 N N N 2.642 -2.134 0.661 -5.916 -0.606 0.275 O12 3JN 3 3JN C10 C10 C 0 1 N N N 1.147 -0.921 2.005 -3.695 -0.448 -0.793 C10 3JN 4 3JN C9 C9 C 0 1 N N N -0.161 -0.231 1.801 -2.435 0.362 -0.624 C9 3JN 5 3JN C1 C1 C 0 1 N N N -0.487 0.832 2.506 -1.270 -0.251 -0.457 C1 3JN 6 3JN C4 C4 C 0 1 Y N N -1.774 1.512 2.239 -0.036 0.542 -0.292 C4 3JN 7 3JN C3 C3 C 0 1 Y N N -2.718 0.977 1.344 -0.093 1.938 -0.307 C3 3JN 8 3JN C2 C2 C 0 1 Y N N -3.897 1.646 1.081 1.059 2.682 -0.154 C2 3JN 9 3JN C7 C7 C 0 1 Y N N -4.147 2.852 1.706 2.283 2.058 0.016 C7 3JN 10 3JN C5 C5 C 0 1 Y N N -2.008 2.735 2.850 1.199 -0.103 -0.115 C5 3JN 11 3JN C8 C8 C 0 1 N N N -0.970 3.266 3.818 1.273 -1.576 -0.092 C8 3JN 12 3JN O10 O10 O 0 1 N N N -0.917 2.741 4.956 1.145 -2.239 1.074 O10 3JN 13 3JN O9 O9 O 0 1 N N N -0.164 4.172 3.485 1.448 -2.192 -1.125 O9 3JN 14 3JN C6 C6 C 0 1 Y N N -3.212 3.391 2.582 2.367 0.669 0.034 C6 3JN 15 3JN C12 C12 C 0 1 N N N -3.555 4.696 3.222 3.676 0.006 0.215 C12 3JN 16 3JN O14 O14 O 0 1 N N N -3.488 5.736 2.525 3.746 -1.206 0.231 O14 3JN 17 3JN O13 O13 O 0 1 N N N -3.915 4.693 4.420 4.791 0.747 0.364 O13 3JN 18 3JN H1 H1 H 0 1 N N N 2.800 -2.467 -0.215 -6.534 -0.295 0.951 H1 3JN 19 3JN H2 H2 H 0 1 N N N 1.036 -1.721 2.752 -3.467 -1.506 -0.661 H2 3JN 20 3JN H3 H3 H 0 1 N N N 1.902 -0.199 2.351 -4.101 -0.285 -1.791 H3 3JN 21 3JN H4 H4 H 0 1 N N N -0.852 -0.610 1.062 -2.481 1.441 -0.640 H4 3JN 22 3JN H5 H5 H 0 1 N N N 0.178 1.204 3.271 -1.224 -1.330 -0.441 H5 3JN 23 3JN H6 H6 H 0 1 N N N -2.519 0.034 0.858 -1.041 2.437 -0.438 H6 3JN 24 3JN H7 H7 H 0 1 N N N -4.617 1.230 0.392 1.005 3.760 -0.167 H7 3JN 25 3JN H8 H8 H 0 1 N N N -5.071 3.377 1.514 3.178 2.651 0.135 H8 3JN 26 3JN H9 H9 H 0 1 N N N -0.211 3.136 5.455 1.201 -3.204 1.039 H9 3JN 27 3JN H10 H10 H 0 1 N N N -4.119 5.580 4.692 5.624 0.269 0.479 H10 3JN 28 # # 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 3JN O15 C11 DOUB N N 1 3JN O12 C11 SING N N 2 3JN C11 C10 SING N N 3 3JN C2 C3 DOUB Y N 4 3JN C2 C7 SING Y N 5 3JN C3 C4 SING Y N 6 3JN C7 C6 DOUB Y N 7 3JN C9 C10 SING N N 8 3JN C9 C1 DOUB N E 9 3JN C4 C1 SING N N 10 3JN C4 C5 DOUB Y N 11 3JN O14 C12 DOUB N N 12 3JN C6 C5 SING Y N 13 3JN C6 C12 SING N N 14 3JN C5 C8 SING N N 15 3JN C12 O13 SING N N 16 3JN O9 C8 DOUB N N 17 3JN C8 O10 SING N N 18 3JN O12 H1 SING N N 19 3JN C10 H2 SING N N 20 3JN C10 H3 SING N N 21 3JN C9 H4 SING N N 22 3JN C1 H5 SING N N 23 3JN C3 H6 SING N N 24 3JN C2 H7 SING N N 25 3JN C7 H8 SING N N 26 3JN O10 H9 SING N N 27 3JN O13 H10 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 3JN SMILES ACDLabs 12.01 "O=C(O)C/C=C/c1cccc(C(=O)O)c1C(=O)O" 3JN InChI InChI 1.03 "InChI=1S/C12H10O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1-5H,6H2,(H,13,14)(H,15,16)(H,17,18)/b4-2+" 3JN InChIKey InChI 1.03 IVICCMHKRTYMTD-DUXPYHPUSA-N 3JN SMILES_CANONICAL CACTVS 3.385 "OC(=O)C\C=C\c1cccc(C(O)=O)c1C(O)=O" 3JN SMILES CACTVS 3.385 "OC(=O)CC=Cc1cccc(C(O)=O)c1C(O)=O" 3JN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)C(=O)O)C(=O)O)/C=C/CC(=O)O" 3JN SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)C(=O)O)C(=O)O)C=CCC(=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 3JN "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid" 3JN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(E)-4-oxidanyl-4-oxidanylidene-but-1-enyl]phthalic 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 3JN "Create component" 2014-08-27 RCSB 3JN "Initial release" 2014-12-10 RCSB 3JN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3JN _pdbx_chem_comp_synonyms.name "3-carboxy-propenyl-phthalic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##