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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h15H 
AI7 InChIKey         InChI                1.02b FOFZVIUYGPBWLV-YAQRNVERCH                                                                             
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                                                                              
# 
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"     
# 
