data_V77 # _chem_comp.id V77 _chem_comp.name "{[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H23 Cl O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-17 _chem_comp.pdbx_modified_date 2019-10-18 _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 298.805 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V77 _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 6MS7 _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 V77 C1 C1 C 0 1 Y N N 42.251 9.360 14.299 3.500 1.705 -1.117 C1 V77 1 V77 C10 C2 C 0 1 N N S 44.994 7.867 12.092 0.277 -0.191 -0.597 C10 V77 2 V77 C11 C3 C 0 1 N N N 48.357 9.294 11.922 -3.265 1.141 0.112 C11 V77 3 V77 C12 C4 C 0 1 N N N 47.237 8.627 11.105 -2.185 0.199 -0.422 C12 V77 4 V77 C13 C5 C 0 1 N N N 43.301 6.713 9.081 0.471 -3.830 0.084 C13 V77 5 V77 C14 C6 C 0 1 N N N 43.850 6.501 10.507 0.608 -2.562 -0.718 C14 V77 6 V77 C15 C7 C 0 1 N N N 45.916 9.021 11.802 -0.804 0.751 -0.062 C15 V77 7 V77 C16 C8 C 0 1 N N N 51.937 11.154 12.844 -8.189 1.922 0.462 C16 V77 8 V77 C2 C9 C 0 1 Y N N 42.937 8.901 13.170 2.254 1.151 -1.343 C2 V77 9 V77 C3 C10 C 0 1 Y N N 42.869 9.251 15.547 4.128 1.520 0.101 C3 V77 10 V77 C4 C11 C 0 1 Y N N 44.220 8.333 13.307 1.636 0.412 -0.351 C4 V77 11 V77 C5 C12 C 0 1 Y N N 44.144 8.695 15.680 3.507 0.785 1.095 C5 V77 12 V77 C6 C13 C 0 1 N N N 51.096 9.872 13.010 -7.108 0.980 -0.073 C6 V77 13 V77 C7 C14 C 0 1 Y N N 44.828 8.236 14.560 2.263 0.227 0.867 C7 V77 14 V77 C8 C15 C 0 1 N N N 50.843 9.180 11.654 -5.727 1.531 0.287 C8 V77 15 V77 C9 C16 C 0 1 N N N 49.540 9.711 11.029 -4.646 0.589 -0.248 C9 V77 16 V77 CL CL1 CL 0 0 N N N 42.052 9.820 16.991 5.696 2.210 0.383 CL V77 17 V77 O1 O1 O 0 1 N N N 44.114 7.795 10.980 0.186 -1.450 0.073 O1 V77 18 V77 O2 O2 O 0 1 N N N 43.819 6.073 8.079 0.054 -3.787 1.217 O2 V77 19 V77 O3 O3 O 0 1 N N N 42.339 7.569 8.880 0.812 -5.009 -0.461 O3 V77 20 V77 H1 H1 H 0 1 N N N 41.264 9.790 14.208 3.984 2.278 -1.893 H1 V77 21 V77 H2 H2 H 0 1 N N N 45.542 6.933 12.283 0.133 -0.338 -1.667 H2 V77 22 V77 H3 H3 H 0 1 N N N 48.716 8.584 12.681 -3.176 1.218 1.196 H3 V77 23 V77 H4 H4 H 0 1 N N N 47.952 10.188 12.419 -3.141 2.128 -0.334 H4 V77 24 V77 H5 H5 H 0 1 N N N 47.360 7.534 11.107 -2.309 -0.788 0.024 H5 V77 25 V77 H6 H6 H 0 1 N N N 47.248 8.995 10.068 -2.274 0.122 -1.506 H6 V77 26 V77 H7 H7 H 0 1 N N N 43.103 6.001 11.141 1.650 -2.427 -1.008 H7 V77 27 V77 H8 H8 H 0 1 N N N 44.771 5.901 10.483 -0.012 -2.628 -1.612 H8 V77 28 V77 H9 H9 H 0 1 N N N 46.164 9.511 12.755 -0.715 0.828 1.021 H9 V77 29 V77 H10 H10 H 0 1 N N N 45.383 9.731 11.152 -0.679 1.737 -0.508 H10 V77 30 V77 H11 H11 H 0 1 N N N 52.097 11.619 13.828 -8.064 2.908 0.016 H11 V77 31 V77 H12 H12 H 0 1 N N N 52.909 10.899 12.397 -9.172 1.529 0.205 H12 V77 32 V77 H13 H13 H 0 1 N N N 51.405 11.859 12.188 -8.099 1.999 1.546 H13 V77 33 V77 H14 H14 H 0 1 N N N 42.484 8.982 12.193 1.763 1.294 -2.294 H14 V77 34 V77 H15 H15 H 0 1 N N N 44.600 8.622 16.656 3.998 0.640 2.047 H15 V77 35 V77 H16 H16 H 0 1 N N N 50.129 10.136 13.462 -7.233 -0.007 0.373 H16 V77 36 V77 H17 H17 H 0 1 N N N 51.633 9.176 13.671 -7.197 0.902 -1.156 H17 V77 37 V77 H18 H18 H 0 1 N N N 45.816 7.810 14.658 1.780 -0.349 1.642 H18 V77 38 V77 H19 H19 H 0 1 N N N 50.757 8.094 11.809 -5.602 2.518 -0.159 H19 V77 39 V77 H20 H20 H 0 1 N N N 51.684 9.388 10.976 -5.638 1.609 1.371 H20 V77 40 V77 H21 H21 H 0 1 N N N 49.583 10.808 10.960 -4.735 0.512 -1.331 H21 V77 41 V77 H22 H22 H 0 1 N N N 49.412 9.285 10.023 -4.771 -0.397 0.199 H22 V77 42 V77 H23 H23 H 0 1 N N N 42.136 7.606 7.953 0.706 -5.795 0.092 H23 V77 43 # # 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 V77 O2 C13 DOUB N N 1 V77 O3 C13 SING N N 2 V77 C13 C14 SING N N 3 V77 C14 O1 SING N N 4 V77 O1 C10 SING N N 5 V77 C9 C8 SING N N 6 V77 C9 C11 SING N N 7 V77 C12 C15 SING N N 8 V77 C12 C11 SING N N 9 V77 C8 C6 SING N N 10 V77 C15 C10 SING N N 11 V77 C10 C4 SING N N 12 V77 C16 C6 SING N N 13 V77 C2 C4 DOUB Y N 14 V77 C2 C1 SING Y N 15 V77 C4 C7 SING Y N 16 V77 C1 C3 DOUB Y N 17 V77 C7 C5 DOUB Y N 18 V77 C3 C5 SING Y N 19 V77 C3 CL SING N N 20 V77 C1 H1 SING N N 21 V77 C10 H2 SING N N 22 V77 C11 H3 SING N N 23 V77 C11 H4 SING N N 24 V77 C12 H5 SING N N 25 V77 C12 H6 SING N N 26 V77 C14 H7 SING N N 27 V77 C14 H8 SING N N 28 V77 C15 H9 SING N N 29 V77 C15 H10 SING N N 30 V77 C16 H11 SING N N 31 V77 C16 H12 SING N N 32 V77 C16 H13 SING N N 33 V77 C2 H14 SING N N 34 V77 C5 H15 SING N N 35 V77 C6 H16 SING N N 36 V77 C6 H17 SING N N 37 V77 C7 H18 SING N N 38 V77 C8 H19 SING N N 39 V77 C8 H20 SING N N 40 V77 C9 H21 SING N N 41 V77 C9 H22 SING N N 42 V77 O3 H23 SING N N 43 # # 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 V77 SMILES ACDLabs 12.01 "c1c(ccc(C(CCCCCCC)OCC(=O)O)c1)Cl" V77 InChI InChI 1.03 "InChI=1S/C16H23ClO3/c1-2-3-4-5-6-7-15(20-12-16(18)19)13-8-10-14(17)11-9-13/h8-11,15H,2-7,12H2,1H3,(H,18,19)/t15-/m0/s1" V77 InChIKey InChI 1.03 AYARWYQDJCOTIK-HNNXBMFYSA-N V77 SMILES_CANONICAL CACTVS 3.385 "CCCCCCC[C@H](OCC(O)=O)c1ccc(Cl)cc1" V77 SMILES CACTVS 3.385 "CCCCCCC[CH](OCC(O)=O)c1ccc(Cl)cc1" V77 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCC[C@@H](c1ccc(cc1)Cl)OCC(=O)O" V77 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCC(c1ccc(cc1)Cl)OCC(=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 V77 "SYSTEMATIC NAME" ACDLabs 12.01 "{[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid" V77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(1~{S})-1-(4-chlorophenyl)octoxy]ethanoic 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 V77 "Create component" 2018-10-17 RCSB V77 "Initial release" 2019-10-23 RCSB ##