data_EJV # _chem_comp.id EJV _chem_comp.name "4-heptylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-15 _chem_comp.pdbx_modified_date 2019-01-11 _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 220.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJV _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 6C3H _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 EJV C10 C1 C 0 1 Y N N 5.436 3.240 18.397 2.821 1.244 0.056 C10 EJV 1 EJV C13 C2 C 0 1 Y N N 3.730 1.571 17.275 1.539 -1.044 -0.848 C13 EJV 2 EJV C01 C3 C 0 1 N N N 3.235 -0.518 23.929 -7.759 -0.129 0.578 C01 EJV 3 EJV C02 C4 C 0 1 N N N 1.852 -0.022 23.715 -6.320 -0.216 1.091 C02 EJV 4 EJV C03 C5 C 0 1 N N N 1.714 0.523 22.365 -5.350 0.001 -0.072 C03 EJV 5 EJV C04 C6 C 0 1 N N N 1.887 -0.466 21.295 -3.911 -0.086 0.442 C04 EJV 6 EJV C05 C7 C 0 1 N N N 3.230 -0.372 20.625 -2.940 0.130 -0.721 C05 EJV 7 EJV C06 C8 C 0 1 N N N 3.277 -0.829 19.195 -1.502 0.044 -0.207 C06 EJV 8 EJV C07 C9 C 0 1 N N N 4.550 -0.407 18.549 -0.531 0.260 -1.370 C07 EJV 9 EJV C08 C10 C 0 1 Y N N 4.578 1.053 18.187 0.886 0.175 -0.864 C08 EJV 10 EJV C09 C11 C 0 1 Y N N 5.411 1.918 18.744 1.527 1.317 -0.418 C09 EJV 11 EJV C11 C12 C 0 1 Y N N 4.593 3.757 17.456 3.484 0.016 0.081 C11 EJV 12 EJV C12 C13 C 0 1 Y N N 3.738 2.871 16.893 2.832 -1.131 -0.376 C12 EJV 13 EJV C14 C14 C 0 1 N N N 4.557 5.196 17.005 4.869 -0.069 0.587 C14 EJV 14 EJV O15 O1 O 0 1 N N N 5.434 5.928 17.377 5.506 -1.256 0.609 O15 EJV 15 EJV O16 O2 O 0 1 N N N 3.680 5.581 16.266 5.434 0.931 0.983 O16 EJV 16 EJV H1 H1 H 0 1 N N N 6.144 3.895 18.882 3.320 2.136 0.404 H1 EJV 17 EJV H2 H2 H 0 1 N N N 3.003 0.912 16.823 1.032 -1.932 -1.197 H2 EJV 18 EJV H3 H3 H 0 1 N N N 3.326 -0.925 24.947 -8.450 -0.283 1.406 H3 EJV 19 EJV H4 H4 H 0 1 N N N 3.458 -1.308 23.197 -7.930 0.854 0.140 H4 EJV 20 EJV H5 H5 H 0 1 N N N 3.946 0.312 23.801 -7.921 -0.897 -0.178 H5 EJV 21 EJV H6 H6 H 0 1 N N N 1.631 0.767 24.449 -6.157 0.552 1.848 H6 EJV 22 EJV H7 H7 H 0 1 N N N 1.144 -0.853 23.845 -6.149 -1.199 1.529 H7 EJV 23 EJV H8 H8 H 0 1 N N N 2.471 1.310 22.232 -5.512 -0.767 -0.828 H8 EJV 24 EJV H9 H9 H 0 1 N N N 0.709 0.960 22.271 -5.521 0.984 -0.509 H9 EJV 25 EJV H10 H10 H 0 1 N N N 1.105 -0.305 20.538 -3.748 0.682 1.198 H10 EJV 26 EJV H11 H11 H 0 1 N N N 1.779 -1.472 21.726 -3.740 -1.069 0.880 H11 EJV 27 EJV H12 H12 H 0 1 N N N 3.938 -0.987 21.200 -3.103 -0.637 -1.477 H12 EJV 28 EJV H13 H13 H 0 1 N N N 3.550 0.680 20.654 -3.111 1.114 -1.159 H13 EJV 29 EJV H14 H14 H 0 1 N N N 2.431 -0.389 18.647 -1.339 0.812 0.549 H14 EJV 30 EJV H15 H15 H 0 1 N N N 3.203 -1.926 19.164 -1.331 -0.939 0.231 H15 EJV 31 EJV H16 H16 H 0 1 N N N 4.688 -0.997 17.631 -0.694 -0.508 -2.127 H16 EJV 32 EJV H17 H17 H 0 1 N N N 5.378 -0.610 19.244 -0.702 1.244 -1.808 H17 EJV 33 EJV H18 H18 H 0 1 N N N 6.096 1.566 19.501 1.014 2.267 -0.441 H18 EJV 34 EJV H19 H19 H 0 1 N N N 3.052 3.205 16.128 3.341 -2.084 -0.363 H19 EJV 35 EJV H20 H20 H 0 1 N N N 5.306 6.792 17.003 6.412 -1.262 0.949 H20 EJV 36 # 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 EJV O16 C14 DOUB N N 1 EJV C12 C13 DOUB Y N 2 EJV C12 C11 SING Y N 3 EJV C14 O15 SING N N 4 EJV C14 C11 SING N N 5 EJV C13 C08 SING Y N 6 EJV C11 C10 DOUB Y N 7 EJV C08 C07 SING N N 8 EJV C08 C09 DOUB Y N 9 EJV C10 C09 SING Y N 10 EJV C07 C06 SING N N 11 EJV C06 C05 SING N N 12 EJV C05 C04 SING N N 13 EJV C04 C03 SING N N 14 EJV C03 C02 SING N N 15 EJV C02 C01 SING N N 16 EJV C10 H1 SING N N 17 EJV C13 H2 SING N N 18 EJV C01 H3 SING N N 19 EJV C01 H4 SING N N 20 EJV C01 H5 SING N N 21 EJV C02 H6 SING N N 22 EJV C02 H7 SING N N 23 EJV C03 H8 SING N N 24 EJV C03 H9 SING N N 25 EJV C04 H10 SING N N 26 EJV C04 H11 SING N N 27 EJV C05 H12 SING N N 28 EJV C05 H13 SING N N 29 EJV C06 H14 SING N N 30 EJV C06 H15 SING N N 31 EJV C07 H16 SING N N 32 EJV C07 H17 SING N N 33 EJV C09 H18 SING N N 34 EJV C12 H19 SING N N 35 EJV O15 H20 SING N N 36 # 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 EJV SMILES ACDLabs 12.01 "c1cc(ccc1C(O)=O)CCCCCCC" EJV InChI InChI 1.03 "InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)" EJV InChIKey InChI 1.03 VSUKEWPHURLYTK-UHFFFAOYSA-N EJV SMILES_CANONICAL CACTVS 3.385 "CCCCCCCc1ccc(cc1)C(O)=O" EJV SMILES CACTVS 3.385 "CCCCCCCc1ccc(cc1)C(O)=O" EJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCc1ccc(cc1)C(=O)O" EJV SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCc1ccc(cc1)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 EJV "SYSTEMATIC NAME" ACDLabs 12.01 "4-heptylbenzoic acid" EJV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-heptylbenzoic 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 EJV "Create component" 2018-01-15 RCSB EJV "Initial release" 2019-01-16 RCSB #