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 2011-06-04 _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 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" RS7 InChI InChI 1.03 "InChI=1S/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+" RS7 InChIKey InChI 1.03 KRDSGPLHVQJFLM-BUHFOSPRSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RS7 "Create component" 2007-07-10 RCSB RS7 "Modify descriptor" 2011-06-04 RCSB #