data_RS7
# 
_chem_comp.id                                    RS7 
_chem_comp.name                                  "(2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-10 
_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                        256.339 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RS7 
_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        1LOX 
_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 
RS7 C1   C1   C 0 1 N N N -28.272 148.851 55.767 -4.993 -10.640 0.902  C1   RS7 1  
RS7 O19  O19  O 0 1 N N N -27.070 149.166 55.611 -5.711 -10.707 1.885  O19  RS7 2  
RS7 O18  O18  O 0 1 N N N -28.642 147.664 55.681 -5.413 -10.799 -0.375 O18  RS7 3  
RS7 C2   C2   C 0 1 N N N -29.289 149.856 56.070 -3.540 -10.375 0.893  C2   RS7 4  
RS7 C3   C3   C 0 1 N N N -29.024 151.211 56.231 -2.883 -10.192 2.057  C3   RS7 5  
RS7 C4   C4   C 0 1 Y N N -30.010 152.090 56.673 -1.452 -9.934  2.181  C4   RS7 6  
RS7 C5   C5   C 0 1 Y N N -31.349 151.702 56.583 -0.594 -11.029 2.283  C5   RS7 7  
RS7 C6   C6   C 0 1 Y N N -32.362 152.440 57.215 0.781  -10.828 2.403  C6   RS7 8  
RS7 C7   C7   C 0 1 Y N N -32.048 153.586 57.955 1.298  -9.533  2.422  C7   RS7 9  
RS7 C8   C8   C 0 1 Y N N -30.721 154.003 58.066 0.440  -8.438  2.321  C8   RS7 10 
RS7 C9   C9   C 0 1 Y N N -29.704 153.274 57.440 -0.936 -8.636  2.200  C9   RS7 11 
RS7 C10  C10  C 0 1 N N N -28.375 153.614 57.775 -1.785 -7.490  2.099  C10  RS7 12 
RS7 C11  C11  C 0 1 N N N -27.022 153.852 58.088 -2.495 -6.524  2.011  C11  RS7 13 
RS7 C12  C12  C 0 1 N N N -25.553 153.975 58.420 -3.360 -5.342  1.902  C12  RS7 14 
RS7 C13  C13  C 0 1 N N N -25.039 152.649 58.967 -2.576 -4.036  2.037  C13  RS7 15 
RS7 C14  C14  C 0 1 N N N -24.957 151.567 57.901 -3.464 -2.793  1.911  C14  RS7 16 
RS7 C15  C15  C 0 1 N N N -23.863 151.847 56.887 -2.638 -1.509  2.022  C15  RS7 17 
RS7 C16  C16  C 0 1 N N N -23.906 150.829 55.760 -3.516 -0.268  1.867  C16  RS7 18 
RS7 C17  C17  C 0 1 N N N -22.769 151.069 54.800 -2.695 1.009   1.943  C17  RS7 19 
RS7 HO18 HO18 H 0 0 N N N -27.893 147.111 55.492 -6.376 -10.977 -0.425 HO18 RS7 20 
RS7 H21  1H2  H 0 1 N N N -30.312 149.525 56.176 -3.036 -10.346 -0.066 H21  RS7 21 
RS7 H31  1H3  H 0 1 N N N -28.037 151.589 56.010 -3.441 -10.256 2.996  H31  RS7 22 
RS7 H5   H5   H 0 1 N N N -31.609 150.819 56.018 -0.979 -12.046 2.269  H5   RS7 23 
RS7 H6   H6   H 0 1 N N N -33.390 152.122 57.130 1.450  -11.681 2.481  H6   RS7 24 
RS7 H7   H7   H 0 1 N N N -32.833 154.147 58.440 2.369  -9.377  2.516  H7   RS7 25 
RS7 H8   H8   H 0 1 N N N -30.479 154.888 58.635 0.861  -7.435  2.337  H8   RS7 26 
RS7 H121 1H12 H 0 0 N N N -24.993 154.237 57.510 -4.117 -5.382  2.695  H121 RS7 27 
RS7 H122 2H12 H 0 0 N N N -25.414 154.761 59.177 -3.900 -5.359  0.948  H122 RS7 28 
RS7 H131 1H13 H 0 0 N N N -25.726 152.309 59.756 -2.090 -4.025  3.021  H131 RS7 29 
RS7 H132 2H13 H 0 0 N N N -24.022 152.818 59.351 -1.777 -3.998  1.286  H132 RS7 30 
RS7 H141 1H14 H 0 0 N N N -25.921 151.520 57.373 -4.228 -2.806  2.697  H141 RS7 31 
RS7 H142 2H14 H 0 0 N N N -24.723 150.615 58.400 -3.989 -2.802  0.948  H142 RS7 32 
RS7 H151 1H15 H 0 0 N N N -22.885 151.789 57.387 -2.131 -1.481  2.995  H151 RS7 33 
RS7 H152 2H15 H 0 0 N N N -24.018 152.851 56.465 -1.858 -1.506  1.251  H152 RS7 34 
RS7 H161 1H16 H 0 0 N N N -24.861 150.924 55.222 -4.041 -0.301  0.904  H161 RS7 35 
RS7 H162 2H16 H 0 0 N N N -23.812 149.818 56.184 -4.281 -0.252  2.652  H162 RS7 36 
RS7 H171 1H17 H 0 0 N N N -23.161 151.127 53.774 -1.941 1.038   1.150  H171 RS7 37 
RS7 H172 2H17 H 0 0 N N N -22.267 152.014 55.055 -2.184 1.089   2.908  H172 RS7 38 
RS7 H173 3H17 H 0 0 N N N -22.049 150.240 54.870 -3.343 1.884   1.828  H173 RS7 39 
# 
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 
RS7 C17 C16  SING N N 1  
RS7 O19 C1   DOUB N N 2  
RS7 O18 C1   SING N N 3  
RS7 C16 C15  SING N N 4  
RS7 C1  C2   SING N N 5  
RS7 C2  C3   DOUB N E 6  
RS7 C3  C4   SING N N 7  
RS7 C5  C4   DOUB Y N 8  
RS7 C5  C6   SING Y N 9  
RS7 C4  C9   SING Y N 10 
RS7 C15 C14  SING N N 11 
RS7 C6  C7   DOUB Y N 12 
RS7 C9  C10  SING N N 13 
RS7 C9  C8   DOUB Y N 14 
RS7 C10 C11  TRIP N N 15 
RS7 C14 C13  SING N N 16 
RS7 C7  C8   SING Y N 17 
RS7 C11 C12  SING N N 18 
RS7 C12 C13  SING N N 19 
RS7 O18 HO18 SING N N 20 
RS7 C2  H21  SING N N 21 
RS7 C3  H31  SING N N 22 
RS7 C5  H5   SING N N 23 
RS7 C6  H6   SING N N 24 
RS7 C7  H7   SING N N 25 
RS7 C8  H8   SING N N 26 
RS7 C12 H121 SING N N 27 
RS7 C12 H122 SING N N 28 
RS7 C13 H131 SING N N 29 
RS7 C13 H132 SING N N 30 
RS7 C14 H141 SING N N 31 
RS7 C14 H142 SING N N 32 
RS7 C15 H151 SING N N 33 
RS7 C15 H152 SING N N 34 
RS7 C16 H161 SING N N 35 
RS7 C16 H162 SING N N 36 
RS7 C17 H171 SING N N 37 
RS7 C17 H172 SING N N 38 
RS7 C17 H173 SING N N 39 
# 
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 
RS7 SMILES           ACDLabs              10.04 O=C(O)\C=C\c1ccccc1C#CCCCCCC                                                                                        
RS7 InChI            InChI                1.02b InChI=1/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+/f/h18H 
RS7 InChIKey         InChI                1.02b KRDSGPLHVQJFLM-VCBFSSNTDE                                                                                           
RS7 SMILES_CANONICAL CACTVS               3.341 CCCCCCC#Cc1ccccc1/C=C/C(O)=O                                                                                        
RS7 SMILES           CACTVS               3.341 CCCCCCC#Cc1ccccc1C=CC(O)=O                                                                                          
RS7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCC#Cc1ccccc1\C=C\C(=O)O                                                                                        
RS7 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCC#Cc1ccccc1C=CC(=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 
RS7 "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-3-(2-oct-1-yn-1-ylphenyl)prop-2-enoic acid" 
RS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-(2-oct-1-ynylphenyl)prop-2-enoic acid"     
# 
