data_DB7 # _chem_comp.id DB7 _chem_comp.name "dibutyl benzene-1,2-dicarboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Dibutyl phthalate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-02 _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 278.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DB7 _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 4G5I _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 DB7 C1 C1 C 0 1 Y N N 41.516 -16.515 21.704 -0.662 1.538 -0.057 C1 DB7 1 DB7 C2 C2 C 0 1 Y N N 42.925 -16.616 21.361 0.711 1.667 0.225 C2 DB7 2 DB7 C3 C3 C 0 1 Y N N 43.260 -16.928 20.011 1.320 2.915 0.121 C3 DB7 3 DB7 C4 C4 C 0 1 Y N N 42.282 -17.160 19.027 0.576 4.017 -0.257 C4 DB7 4 DB7 C5 C5 C 0 1 Y N N 40.920 -17.060 19.362 -0.774 3.890 -0.535 C5 DB7 5 DB7 C6 C6 C 0 1 Y N N 40.548 -16.746 20.680 -1.394 2.658 -0.442 C6 DB7 6 DB7 C7 C7 C 0 1 N N N 40.936 -16.208 23.164 -1.322 0.219 0.049 C7 DB7 7 DB7 C8 C8 C 0 1 N N N 44.144 -16.393 22.364 1.502 0.486 0.630 C8 DB7 8 DB7 C13 C13 C 0 1 N N N 45.388 -18.530 21.725 3.341 -1.019 0.399 C13 DB7 9 DB7 C14 C14 C 0 1 N N N 45.822 -19.892 22.333 4.565 -1.237 -0.493 C14 DB7 10 DB7 C15 C15 C 0 1 N N N 46.125 -20.961 21.249 5.331 -2.473 -0.015 C15 DB7 11 DB7 C16 C16 C 0 1 N N N 46.975 -22.128 21.800 6.554 -2.691 -0.907 C16 DB7 12 DB7 O9 O9 O 0 1 N N N 45.050 -17.415 22.693 2.614 0.153 -0.054 O9 DB7 13 DB7 O11 O11 O 0 1 N N N 44.365 -15.275 22.862 1.149 -0.185 1.579 O11 DB7 14 DB7 O12 O12 O 0 1 N N N 41.486 -16.677 24.179 -0.661 -0.775 0.275 O12 DB7 15 DB7 O10 O10 O 0 1 N N N 39.732 -15.512 23.307 -2.656 0.119 -0.106 O10 DB7 16 DB7 C17 C17 C 0 1 N N N 38.649 -15.946 24.315 -3.236 -1.207 0.011 C17 DB7 17 DB7 C18 C18 C 0 1 N N N 38.141 -17.393 24.287 -4.750 -1.122 -0.193 C18 DB7 18 DB7 C19 C19 C 0 1 N N N 36.650 -17.462 23.984 -5.361 -2.519 -0.070 C19 DB7 19 DB7 C20 C20 C 0 1 N N N 36.380 -17.980 22.548 -6.875 -2.434 -0.274 C20 DB7 20 DB7 H1 H1 H 0 1 N N N 44.302 -16.988 19.734 2.372 3.022 0.336 H1 DB7 21 DB7 H2 H2 H 0 1 N N N 42.576 -17.414 18.019 1.050 4.985 -0.333 H2 DB7 22 DB7 H3 H3 H 0 1 N N N 40.163 -17.224 18.609 -1.345 4.758 -0.829 H3 DB7 23 DB7 H4 H4 H 0 1 N N N 39.499 -16.677 20.926 -2.448 2.566 -0.660 H4 DB7 24 DB7 H5 H5 H 0 1 N N N 46.211 -18.176 21.087 2.691 -1.893 0.345 H5 DB7 25 DB7 H6 H6 H 0 1 N N N 44.497 -18.713 21.107 3.664 -0.871 1.429 H6 DB7 26 DB7 H7 H7 H 0 1 N N N 45.012 -20.264 22.978 4.241 -1.386 -1.523 H7 DB7 27 DB7 H8 H8 H 0 1 N N N 46.728 -19.736 22.936 5.214 -0.364 -0.438 H8 DB7 28 DB7 H9 H9 H 0 1 N N N 46.673 -20.483 20.424 5.654 -2.324 1.015 H9 DB7 29 DB7 H10 H10 H 0 1 N N N 45.173 -21.363 20.873 4.681 -3.346 -0.069 H10 DB7 30 DB7 H11 H11 H 0 1 N N N 47.162 -22.857 20.997 7.100 -3.571 -0.567 H11 DB7 31 DB7 H12 H12 H 0 1 N N N 47.934 -21.739 22.173 6.231 -2.840 -1.937 H12 DB7 32 DB7 H13 H13 H 0 1 N N N 46.434 -22.619 22.622 7.204 -1.817 -0.853 H13 DB7 33 DB7 H14 H14 H 0 1 N N N 39.056 -15.767 25.321 -2.804 -1.861 -0.747 H14 DB7 34 DB7 H15 H15 H 0 1 N N N 37.777 -15.296 24.151 -3.025 -1.610 1.001 H15 DB7 35 DB7 H16 H16 H 0 1 N N N 38.327 -17.855 25.268 -5.182 -0.468 0.565 H16 DB7 36 DB7 H17 H17 H 0 1 N N N 38.688 -17.948 23.511 -4.961 -0.719 -1.184 H17 DB7 37 DB7 H18 H18 H 0 1 N N N 36.218 -16.455 24.087 -4.928 -3.173 -0.827 H18 DB7 38 DB7 H19 H19 H 0 1 N N N 36.171 -18.142 24.704 -5.150 -2.922 0.921 H19 DB7 39 DB7 H20 H20 H 0 1 N N N 35.295 -18.015 22.368 -7.307 -1.781 0.484 H20 DB7 40 DB7 H21 H21 H 0 1 N N N 36.850 -17.303 21.820 -7.086 -2.031 -1.264 H21 DB7 41 DB7 H22 H22 H 0 1 N N N 36.803 -18.989 22.437 -7.310 -3.430 -0.186 H22 DB7 42 # # 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 DB7 C4 C5 DOUB Y N 1 DB7 C4 C3 SING Y N 2 DB7 C5 C6 SING Y N 3 DB7 C3 C2 DOUB Y N 4 DB7 C6 C1 DOUB Y N 5 DB7 C15 C16 SING N N 6 DB7 C15 C14 SING N N 7 DB7 C2 C1 SING Y N 8 DB7 C2 C8 SING N N 9 DB7 C1 C7 SING N N 10 DB7 C13 C14 SING N N 11 DB7 C13 O9 SING N N 12 DB7 C8 O9 SING N N 13 DB7 C8 O11 DOUB N N 14 DB7 C20 C19 SING N N 15 DB7 C7 O10 SING N N 16 DB7 C7 O12 DOUB N N 17 DB7 O10 C17 SING N N 18 DB7 C19 C18 SING N N 19 DB7 C18 C17 SING N N 20 DB7 C3 H1 SING N N 21 DB7 C4 H2 SING N N 22 DB7 C5 H3 SING N N 23 DB7 C6 H4 SING N N 24 DB7 C13 H5 SING N N 25 DB7 C13 H6 SING N N 26 DB7 C14 H7 SING N N 27 DB7 C14 H8 SING N N 28 DB7 C15 H9 SING N N 29 DB7 C15 H10 SING N N 30 DB7 C16 H11 SING N N 31 DB7 C16 H12 SING N N 32 DB7 C16 H13 SING N N 33 DB7 C17 H14 SING N N 34 DB7 C17 H15 SING N N 35 DB7 C18 H16 SING N N 36 DB7 C18 H17 SING N N 37 DB7 C19 H18 SING N N 38 DB7 C19 H19 SING N N 39 DB7 C20 H20 SING N N 40 DB7 C20 H21 SING N N 41 DB7 C20 H22 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 DB7 SMILES ACDLabs 12.01 "O=C(OCCCC)c1ccccc1C(=O)OCCCC" DB7 InChI InChI 1.03 "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3" DB7 InChIKey InChI 1.03 DOIRQSBPFJWKBE-UHFFFAOYSA-N DB7 SMILES_CANONICAL CACTVS 3.370 "CCCCOC(=O)c1ccccc1C(=O)OCCCC" DB7 SMILES CACTVS 3.370 "CCCCOC(=O)c1ccccc1C(=O)OCCCC" DB7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCOC(=O)c1ccccc1C(=O)OCCCC" DB7 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCOC(=O)c1ccccc1C(=O)OCCCC" # # 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 DB7 "SYSTEMATIC NAME" ACDLabs 12.01 "dibutyl benzene-1,2-dicarboxylate" DB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "dibutyl benzene-1,2-dicarboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DB7 "Create component" 2012-08-02 PDBJ DB7 "Initial release" 2012-11-02 RCSB DB7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DB7 _pdbx_chem_comp_synonyms.name "Dibutyl phthalate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##