data_8PF # _chem_comp.id 8PF _chem_comp.name "pentadecafluorooctanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H F15 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-22 _chem_comp.pdbx_modified_date 2016-09-30 _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 414.068 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8PF _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 5JID _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8PF C13 C1 C 0 1 N N N -0.441 0.042 7.438 0.347 -0.490 0.047 C13 8PF 1 8PF C16 C2 C 0 1 N N N 0.463 -0.131 8.664 1.626 0.346 -0.030 C16 8PF 2 8PF C19 C3 C 0 1 N N N -0.092 0.438 9.949 2.844 -0.575 0.066 C19 8PF 3 8PF C10 C4 C 0 1 N N N 0.393 0.053 6.188 -0.871 0.431 -0.049 C10 8PF 4 8PF C22 C5 C 0 1 N N N 0.099 1.941 10.021 4.123 0.261 -0.010 C22 8PF 5 8PF F01 F1 F 0 1 N N N -0.929 -1.280 4.807 -2.172 -1.321 -1.031 F01 8PF 6 8PF C02 C6 C 0 1 N N N -0.435 -0.040 4.924 -2.150 -0.406 0.027 C02 8PF 7 8PF F03 F2 F 0 1 N N N -1.420 0.859 4.965 -2.183 -1.097 1.243 F03 8PF 8 8PF C04 C7 C 0 1 N N N 0.426 0.299 3.728 -3.368 0.515 -0.069 C04 8PF 9 8PF F05 F3 F 0 1 N N N 1.577 -0.369 3.815 -3.345 1.431 0.989 F05 8PF 10 8PF F06 F4 F 0 1 N N N 0.623 1.627 3.705 -3.335 1.207 -1.284 F06 8PF 11 8PF C07 C8 C 0 1 N N N -0.214 -0.104 2.423 -4.627 -0.308 0.007 C07 8PF 12 8PF O08 O1 O 0 1 N N N -1.356 -0.633 2.393 -5.769 0.249 0.440 O08 8PF 13 8PF O09 O2 O 0 1 N N N 0.430 0.096 1.360 -4.610 -1.470 -0.323 O09 8PF 14 8PF F11 F5 F 0 1 N N N 1.110 1.184 6.171 -0.848 1.346 1.009 F11 8PF 15 8PF F12 F6 F 0 1 N N N 1.170 -1.035 6.262 -0.838 1.122 -1.265 F12 8PF 16 8PF F14 F7 F 0 1 N N N -1.217 -1.050 7.350 0.324 -1.406 -1.011 F14 8PF 17 8PF F15 F8 F 0 1 N N N -1.199 1.161 7.445 0.314 -1.182 1.262 F15 8PF 18 8PF F17 F9 F 0 1 N N N 1.699 0.366 8.517 1.659 1.037 -1.245 F17 8PF 19 8PF F18 F10 F 0 1 N N N 0.586 -1.445 8.863 1.649 1.261 1.028 F18 8PF 20 8PF F20 F11 F 0 1 N N N 0.571 -0.137 10.971 2.811 -1.267 1.282 F20 8PF 21 8PF F21 F12 F 0 1 N N N -1.387 0.115 10.022 2.821 -1.490 -0.992 F21 8PF 22 8PF F23 F13 F 0 1 N N N -0.878 2.481 10.746 5.237 -0.581 0.077 F23 8PF 23 8PF F24 F14 F 0 1 N N N 0.098 2.481 8.794 4.156 0.953 -1.226 F24 8PF 24 8PF F25 F15 F 0 1 N N N 1.250 2.211 10.646 4.146 1.176 1.048 F25 8PF 25 8PF H1 H1 H 0 1 N N N -1.593 -0.824 1.493 -6.551 -0.319 0.471 H1 8PF 26 # 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 8PF O09 C07 DOUB N N 1 8PF O08 C07 SING N N 2 8PF C07 C04 SING N N 3 8PF F06 C04 SING N N 4 8PF C04 F05 SING N N 5 8PF C04 C02 SING N N 6 8PF F01 C02 SING N N 7 8PF C02 F03 SING N N 8 8PF C02 C10 SING N N 9 8PF F11 C10 SING N N 10 8PF C10 F12 SING N N 11 8PF C10 C13 SING N N 12 8PF F14 C13 SING N N 13 8PF C13 F15 SING N N 14 8PF C13 C16 SING N N 15 8PF F17 C16 SING N N 16 8PF C16 F18 SING N N 17 8PF C16 C19 SING N N 18 8PF F24 C22 SING N N 19 8PF C19 C22 SING N N 20 8PF C19 F21 SING N N 21 8PF C19 F20 SING N N 22 8PF C22 F25 SING N N 23 8PF C22 F23 SING N N 24 8PF O08 H1 SING N N 25 # 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 8PF SMILES ACDLabs 12.01 "C(F)(C(F)(C(C(F)(F)F)(F)F)F)(C(F)(C(F)(F)C(F)(F)C(O)=O)F)F" 8PF InChI InChI 1.03 "InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)" 8PF InChIKey InChI 1.03 SNGREZUHAYWORS-UHFFFAOYSA-N 8PF SMILES_CANONICAL CACTVS 3.385 "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" 8PF SMILES CACTVS 3.385 "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" 8PF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O" 8PF SMILES "OpenEye OEToolkits" 2.0.4 "C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)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 8PF "SYSTEMATIC NAME" ACDLabs 12.01 "pentadecafluorooctanoic acid" 8PF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecakis(fluoranyl)octanoic 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 8PF "Create component" 2016-04-22 EBI 8PF "Initial release" 2016-10-05 RCSB #