data_3JM # _chem_comp.id 3JM _chem_comp.name "3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-carboxy-ethyl-phthalic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-27 _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 238.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3JM _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 4R54 _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 3JM C7 C7 C 0 1 Y N N -1.626 1.244 2.762 2.365 1.834 0.212 C7 3JM 1 3JM O19 O19 O 0 1 N N N -8.439 4.220 2.289 -4.669 -0.391 1.241 O19 3JM 2 3JM C15 C15 C 0 1 N N N -7.526 3.895 1.514 -3.823 -0.056 0.255 C15 3JM 3 3JM O16 O16 O 0 1 N N N -7.694 3.698 0.288 -4.196 -0.075 -0.894 O16 3JM 4 3JM C14 C14 C 0 1 N N N -6.159 3.748 2.125 -2.407 0.345 0.580 C14 3JM 5 3JM C13 C13 C 0 1 N N N -5.273 2.904 1.217 -1.660 0.675 -0.714 C13 3JM 6 3JM C4 C4 C 0 1 Y N N -3.981 2.384 1.823 -0.244 1.075 -0.388 C4 3JM 7 3JM C3 C3 C 0 1 Y N N -3.169 3.101 2.729 0.736 0.099 -0.229 C3 3JM 8 3JM C10 C10 C 0 1 N N N -3.574 4.472 3.230 0.391 -1.332 -0.367 C10 3JM 9 3JM O12 O12 O 0 1 N N N -4.111 4.565 4.354 -0.005 -2.036 0.711 O12 3JM 10 3JM O11 O11 O 0 1 N N N -3.412 5.492 2.537 0.464 -1.872 -1.452 O11 3JM 11 3JM C5 C5 C 0 1 Y N N -3.594 1.115 1.378 0.084 2.412 -0.258 C5 3JM 12 3JM C6 C6 C 0 1 Y N N -2.421 0.541 1.851 1.380 2.789 0.045 C6 3JM 13 3JM C2 C2 C 0 1 Y N N -1.989 2.512 3.206 2.056 0.483 0.075 C2 3JM 14 3JM C1 C1 C 0 1 N N N -1.053 3.188 4.181 3.108 -0.542 0.247 C1 3JM 15 3JM O8 O8 O 0 1 N N N -0.714 2.603 5.210 4.370 -0.170 0.537 O8 3JM 16 3JM O9 O9 O 0 1 N N N -0.568 4.316 3.933 2.834 -1.719 0.127 O9 3JM 17 3JM H1 H1 H 0 1 N N N -0.714 0.795 3.127 3.376 2.136 0.445 H1 3JM 18 3JM H2 H2 H 0 1 N N N -9.254 4.290 1.807 -5.567 -0.641 0.984 H2 3JM 19 3JM H3 H3 H 0 1 N N N -6.249 3.258 3.106 -2.417 1.221 1.228 H3 3JM 20 3JM H4 H4 H 0 1 N N N -5.708 4.743 2.253 -1.905 -0.478 1.090 H4 3JM 21 3JM H5 H5 H 0 1 N N N -5.009 3.518 0.343 -1.650 -0.202 -1.361 H5 3JM 22 3JM H6 H6 H 0 1 N N N -5.862 2.035 0.890 -2.162 1.497 -1.223 H6 3JM 23 3JM H7 H7 H 0 1 N N N -4.333 5.473 4.525 -0.220 -2.968 0.572 H7 3JM 24 3JM H8 H8 H 0 1 N N N -4.207 0.582 0.667 -0.679 3.166 -0.383 H8 3JM 25 3JM H9 H9 H 0 1 N N N -2.125 -0.442 1.517 1.623 3.835 0.152 H9 3JM 26 3JM H10 H10 H 0 1 N N N -0.092 3.138 5.689 5.023 -0.876 0.641 H10 3JM 27 # # 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 3JM O16 C15 DOUB N N 1 3JM C13 C4 SING N N 2 3JM C13 C14 SING N N 3 3JM C5 C4 DOUB Y N 4 3JM C5 C6 SING Y N 5 3JM C15 C14 SING N N 6 3JM C15 O19 SING N N 7 3JM C4 C3 SING Y N 8 3JM C6 C7 DOUB Y N 9 3JM O11 C10 DOUB N N 10 3JM C3 C2 DOUB Y N 11 3JM C3 C10 SING N N 12 3JM C7 C2 SING Y N 13 3JM C2 C1 SING N N 14 3JM C10 O12 SING N N 15 3JM O9 C1 DOUB N N 16 3JM C1 O8 SING N N 17 3JM C7 H1 SING N N 18 3JM O19 H2 SING N N 19 3JM C14 H3 SING N N 20 3JM C14 H4 SING N N 21 3JM C13 H5 SING N N 22 3JM C13 H6 SING N N 23 3JM O12 H7 SING N N 24 3JM C5 H8 SING N N 25 3JM C6 H9 SING N N 26 3JM O8 H10 SING N N 27 # # 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 3JM SMILES ACDLabs 12.01 "O=C(O)c1cccc(c1C(=O)O)CCC(=O)O" 3JM InChI InChI 1.03 "InChI=1S/C11H10O6/c12-8(13)5-4-6-2-1-3-7(10(14)15)9(6)11(16)17/h1-3H,4-5H2,(H,12,13)(H,14,15)(H,16,17)" 3JM InChIKey InChI 1.03 KVTUASDNLLIPPQ-UHFFFAOYSA-N 3JM SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1cccc(C(O)=O)c1C(O)=O" 3JM SMILES CACTVS 3.385 "OC(=O)CCc1cccc(C(O)=O)c1C(O)=O" 3JM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)C(=O)O)C(=O)O)CCC(=O)O" 3JM SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)C(=O)O)C(=O)O)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 3JM "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid" 3JM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(3-hydroxy-3-oxopropyl)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 3JM "Create component" 2014-08-27 RCSB 3JM "Initial release" 2014-12-10 RCSB 3JM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3JM _pdbx_chem_comp_synonyms.name "3-carboxy-ethyl-phthalic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##