data_7H1 # _chem_comp.id 7H1 _chem_comp.name "2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxidanyl-~{N}'-phenyl-octanediamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H8 F12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-24 _chem_comp.pdbx_modified_date 2016-11-25 _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 480.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7H1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 5G11 _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 7H1 O1 O1 O 0 1 N N N 21.813 -33.785 7.366 ? ? ? O1 7H1 1 7H1 C C1 C 0 1 N N N 21.175 -34.820 7.305 ? ? ? C 7H1 2 7H1 N N1 N 0 1 N N N 20.549 -35.172 8.401 ? ? ? N 7H1 3 7H1 O O2 O 0 1 N N N 20.516 -34.218 9.392 ? ? ? O 7H1 4 7H1 C1 C2 C 0 1 N N N 21.063 -35.668 6.038 ? ? ? C1 7H1 5 7H1 F F1 F 0 1 N N N 20.128 -36.589 6.252 ? ? ? F 7H1 6 7H1 F1 F2 F 0 1 N N N 22.267 -36.218 5.870 ? ? ? F1 7H1 7 7H1 C2 C3 C 0 1 N N N 20.657 -34.923 4.740 ? ? ? C2 7H1 8 7H1 F2 F3 F 0 1 N N N 19.465 -34.592 5.093 ? ? ? F2 7H1 9 7H1 F3 F4 F 0 1 N N N 21.618 -34.068 4.746 ? ? ? F3 7H1 10 7H1 C3 C4 C 0 1 N N N 20.819 -35.968 3.689 ? ? ? C3 7H1 11 7H1 F4 F5 F 0 1 N N N 20.453 -37.183 4.075 ? ? ? F4 7H1 12 7H1 F5 F6 F 0 1 N N N 22.070 -35.900 3.294 ? ? ? F5 7H1 13 7H1 C4 C5 C 0 1 N N N 19.995 -35.641 2.486 ? ? ? C4 7H1 14 7H1 F6 F7 F 0 1 N N N 20.134 -34.374 2.143 ? ? ? F6 7H1 15 7H1 F7 F8 F 0 1 N N N 18.787 -35.945 2.870 ? ? ? F7 7H1 16 7H1 C5 C6 C 0 1 N N N 20.333 -36.571 1.333 ? ? ? C5 7H1 17 7H1 F8 F9 F 0 1 N N N 19.852 -37.772 1.631 ? ? ? F8 7H1 18 7H1 F9 F10 F 0 1 N N N 21.632 -36.576 1.158 ? ? ? F9 7H1 19 7H1 C6 C7 C 0 1 N N N 19.767 -36.137 0.009 ? ? ? C6 7H1 20 7H1 F10 F11 F 0 1 N N N 20.281 -34.945 -0.292 ? ? ? F10 7H1 21 7H1 F11 F12 F 0 1 N N N 18.465 -36.154 0.225 ? ? ? F11 7H1 22 7H1 C7 C8 C 0 1 N N N 20.098 -37.129 -1.085 ? ? ? C7 7H1 23 7H1 O2 O3 O 0 1 N N N 20.897 -37.986 -0.798 ? ? ? O2 7H1 24 7H1 N1 N2 N 0 1 N N N 19.470 -37.059 -2.269 ? ? ? N1 7H1 25 7H1 C8 C9 C 0 1 Y N N 19.550 -37.985 -3.275 ? ? ? C8 7H1 26 7H1 C9 C10 C 0 1 Y N N 18.678 -37.805 -4.361 ? ? ? C9 7H1 27 7H1 C10 C11 C 0 1 Y N N 18.661 -38.690 -5.438 ? ? ? C10 7H1 28 7H1 C11 C12 C 0 1 Y N N 19.521 -39.791 -5.440 ? ? ? C11 7H1 29 7H1 C12 C13 C 0 1 Y N N 20.382 -39.997 -4.362 ? ? ? C12 7H1 30 7H1 C13 C14 C 0 1 Y N N 20.406 -39.103 -3.291 ? ? ? C13 7H1 31 7H1 H1 H1 H 0 1 N N N 20.125 -36.071 8.510 ? ? ? H1 7H1 32 7H1 H2 H2 H 0 1 N N N 21.040 -33.470 9.130 ? ? ? H2 7H1 33 7H1 H3 H3 H 0 1 N N N 18.892 -36.259 -2.431 ? ? ? H3 7H1 34 7H1 H4 H4 H 0 1 N N N 18.004 -36.961 -4.362 ? ? ? H4 7H1 35 7H1 H5 H5 H 0 1 N N N 17.987 -38.525 -6.266 ? ? ? H5 7H1 36 7H1 H6 H6 H 0 1 N N N 19.519 -40.479 -6.272 ? ? ? H6 7H1 37 7H1 H7 H7 H 0 1 N N N 21.036 -40.856 -4.356 ? ? ? H7 7H1 38 7H1 H8 H8 H 0 1 N N N 21.086 -39.270 -2.469 ? ? ? H8 7H1 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 7H1 C11 C10 DOUB Y N 1 7H1 C11 C12 SING Y N 2 7H1 C10 C9 SING Y N 3 7H1 C12 C13 DOUB Y N 4 7H1 C9 C8 DOUB Y N 5 7H1 C13 C8 SING Y N 6 7H1 C8 N1 SING N N 7 7H1 N1 C7 SING N N 8 7H1 C7 O2 DOUB N N 9 7H1 C7 C6 SING N N 10 7H1 F10 C6 SING N N 11 7H1 C6 F11 SING N N 12 7H1 C6 C5 SING N N 13 7H1 F9 C5 SING N N 14 7H1 C5 F8 SING N N 15 7H1 C5 C4 SING N N 16 7H1 F6 C4 SING N N 17 7H1 C4 F7 SING N N 18 7H1 C4 C3 SING N N 19 7H1 F5 C3 SING N N 20 7H1 C3 F4 SING N N 21 7H1 C3 C2 SING N N 22 7H1 C2 F3 SING N N 23 7H1 C2 F2 SING N N 24 7H1 C2 C1 SING N N 25 7H1 F1 C1 SING N N 26 7H1 C1 F SING N N 27 7H1 C1 C SING N N 28 7H1 C O1 DOUB N N 29 7H1 C N SING N N 30 7H1 N O SING N N 31 7H1 N H1 SING N N 32 7H1 O H2 SING N N 33 7H1 N1 H3 SING N N 34 7H1 C9 H4 SING N N 35 7H1 C10 H5 SING N N 36 7H1 C11 H6 SING N N 37 7H1 C12 H7 SING N N 38 7H1 C13 H8 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 7H1 InChI InChI 1.03 "InChI=1S/C14H8F12N2O3/c15-9(16,7(29)27-6-4-2-1-3-5-6)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)8(30)28-31/h1-5,31H,(H,27,29)(H,28,30)" 7H1 InChIKey InChI 1.03 PVEUUUJZCFCCIZ-UHFFFAOYSA-N 7H1 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1" 7H1 SMILES CACTVS 3.385 "ONC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1" 7H1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)NC(=O)C(C(C(C(C(C(C(=O)NO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F" 7H1 SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)NC(=O)C(C(C(C(C(C(C(=O)NO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F" # _pdbx_chem_comp_identifier.comp_id 7H1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxidanyl-~{N}'-phenyl-octanediamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7H1 "Create component" 2016-03-24 EBI 7H1 "Initial release" 2016-11-30 RCSB ##