data_AI7 # _chem_comp.id AI7 _chem_comp.name "3-(heptyloxy)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 3-heptyloxybenzoate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-07 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 236.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AI7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 AI7 C1 C1 C 0 1 Y N N 57.194 64.135 -4.646 -5.467 -4.511 -7.899 C1 AI7 1 AI7 C2 C2 C 0 1 Y N N 55.434 64.477 -6.827 -7.627 -3.783 -6.291 C2 AI7 2 AI7 C3 C3 C 0 1 Y N N 56.790 64.150 -7.076 -7.754 -3.764 -7.680 C3 AI7 3 AI7 C4 C4 C 0 1 N N N 51.692 64.108 1.002 0.074 -2.884 -1.785 C4 AI7 4 AI7 C5 C5 C 0 1 N N N 59.128 63.627 -6.229 -6.806 -4.109 -9.932 C5 AI7 5 AI7 C6 C6 C 0 1 N N N 54.109 64.936 -1.120 -2.332 -4.241 -4.545 C6 AI7 6 AI7 C7 C7 C 0 1 Y N N 54.966 64.630 -5.489 -6.420 -4.166 -5.706 C7 AI7 7 AI7 C8 C8 C 0 1 N N N 54.139 64.724 -2.629 -3.846 -4.322 -4.682 C8 AI7 8 AI7 C9 C9 C 0 1 N N N 49.620 64.576 2.384 2.012 -2.291 -0.287 C9 AI7 9 AI7 C10 C10 C 0 1 N N N 51.135 64.345 2.410 1.597 -2.837 -1.645 C10 AI7 10 AI7 C11 C11 C 0 1 Y N N 55.834 64.463 -4.356 -5.349 -4.527 -6.514 C11 AI7 11 AI7 C12 C12 C 0 1 N N N 53.210 63.870 1.020 -0.397 -3.493 -3.109 C12 AI7 12 AI7 C13 C13 C 0 1 N N N 53.769 63.630 -0.392 -1.919 -3.607 -3.218 C13 AI7 13 AI7 C14 C14 C 0 1 Y N N 57.688 63.975 -5.976 -6.674 -4.128 -8.484 C14 AI7 14 AI7 O15 O15 O 0 1 N N N 59.630 63.464 -7.464 -5.918 -4.411 -10.736 O15 AI7 15 AI7 O16 O16 O 0 1 N N N 55.488 64.587 -3.025 -4.163 -4.905 -5.938 O16 AI7 16 AI7 O17 O17 O 0 1 N N N 59.922 63.472 -5.300 -8.045 -3.714 -10.336 O17 AI7 17 AI7 H1 H1 H 0 1 N N N 57.879 64.002 -3.822 -4.622 -4.796 -8.521 H1 AI7 18 AI7 H2 H2 H 0 1 N N N 54.752 64.611 -7.654 -8.469 -3.499 -5.665 H2 AI7 19 AI7 H3 H3 H 0 1 N N N 57.144 64.034 -8.090 -8.699 -3.464 -8.126 H3 AI7 20 AI7 H41 1H4 H 0 1 N N N 51.482 64.995 0.386 -0.339 -1.873 -1.677 H41 AI7 21 AI7 H42 2H4 H 0 1 N N N 51.209 63.210 0.589 -0.342 -3.483 -0.966 H42 AI7 22 AI7 H61 1H6 H 0 1 N N N 55.098 65.285 -0.787 -1.906 -5.248 -4.635 H61 AI7 23 AI7 H62 2H6 H 0 1 N N N 53.337 65.683 -0.884 -1.922 -3.666 -5.385 H62 AI7 24 AI7 H7 H7 H 0 1 N N N 53.928 64.879 -5.322 -6.328 -4.178 -4.623 H7 AI7 25 AI7 H81 1H8 H 0 1 N N N 53.684 65.586 -3.138 -4.296 -3.325 -4.637 H81 AI7 26 AI7 H82 2H8 H 0 1 N N N 53.569 63.822 -2.898 -4.277 -4.944 -3.891 H82 AI7 27 AI7 H91 1H9 H 0 1 N N N 49.239 64.631 3.415 1.631 -1.276 -0.139 H91 AI7 28 AI7 H92 2H9 H 0 1 N N N 49.402 65.519 1.862 3.103 -2.260 -0.209 H92 AI7 29 AI7 H93 3H9 H 0 1 N N N 49.131 63.743 1.857 1.632 -2.923 0.523 H93 AI7 30 AI7 H101 1H10 H 0 0 N N N 51.348 63.461 3.029 2.014 -3.843 -1.771 H101 AI7 31 AI7 H102 2H10 H 0 0 N N N 51.615 65.244 2.825 2.032 -2.202 -2.424 H102 AI7 32 AI7 H121 1H12 H 0 0 N N N 53.420 62.984 1.637 -0.009 -2.899 -3.945 H121 AI7 33 AI7 H122 2H12 H 0 0 N N N 53.693 64.769 1.431 0.044 -4.493 -3.200 H122 AI7 34 AI7 H131 1H13 H 0 0 N N N 53.011 63.091 -0.980 -2.377 -2.615 -3.137 H131 AI7 35 AI7 H132 2H13 H 0 0 N N N 54.699 63.051 -0.291 -2.303 -4.212 -2.387 H132 AI7 36 AI7 HO17 HO17 H 0 0 N N N 60.779 63.256 -5.648 -8.145 -3.699 -11.312 HO17 AI7 37 # # 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 AI7 O15 C5 DOUB N N 1 AI7 C3 C2 DOUB Y N 2 AI7 C3 C14 SING Y N 3 AI7 C2 C7 SING Y N 4 AI7 C5 C14 SING N N 5 AI7 C5 O17 SING N N 6 AI7 C14 C1 DOUB Y N 7 AI7 C7 C11 DOUB Y N 8 AI7 C1 C11 SING Y N 9 AI7 C11 O16 SING N N 10 AI7 O16 C8 SING N N 11 AI7 C8 C6 SING N N 12 AI7 C6 C13 SING N N 13 AI7 C13 C12 SING N N 14 AI7 C4 C12 SING N N 15 AI7 C4 C10 SING N N 16 AI7 C9 C10 SING N N 17 AI7 C1 H1 SING N N 18 AI7 C2 H2 SING N N 19 AI7 C3 H3 SING N N 20 AI7 C4 H41 SING N N 21 AI7 C4 H42 SING N N 22 AI7 C6 H61 SING N N 23 AI7 C6 H62 SING N N 24 AI7 C7 H7 SING N N 25 AI7 C8 H81 SING N N 26 AI7 C8 H82 SING N N 27 AI7 C9 H91 SING N N 28 AI7 C9 H92 SING N N 29 AI7 C9 H93 SING N N 30 AI7 C10 H101 SING N N 31 AI7 C10 H102 SING N N 32 AI7 C12 H121 SING N N 33 AI7 C12 H122 SING N N 34 AI7 C13 H131 SING N N 35 AI7 C13 H132 SING N N 36 AI7 O17 HO17 SING N N 37 # # 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 AI7 SMILES ACDLabs 10.04 "O=C(O)c1cc(OCCCCCCC)ccc1" AI7 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCOc1cccc(c1)C(O)=O" AI7 SMILES CACTVS 3.341 "CCCCCCCOc1cccc(c1)C(O)=O" AI7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCOc1cccc(c1)C(=O)O" AI7 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCOc1cccc(c1)C(=O)O" AI7 InChI InChI 1.03 "InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)" AI7 InChIKey InChI 1.03 FOFZVIUYGPBWLV-UHFFFAOYSA-N # # 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 AI7 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(heptyloxy)benzoic acid" AI7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-heptoxybenzoic 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 AI7 "Create component" 2006-12-07 RCSB AI7 "Modify descriptor" 2011-06-04 RCSB AI7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AI7 _pdbx_chem_comp_synonyms.name 3-heptyloxybenzoate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##