data_7BK # _chem_comp.id 7BK _chem_comp.name "2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-29 _chem_comp.pdbx_modified_date 2016-12-16 _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 338.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BK _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 5LZ7 _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 7BK C1 C1 C 0 1 N N N 27.514 0.556 -0.523 -1.863 1.590 -0.272 C1 7BK 1 7BK C2 C2 C 0 1 N N R 27.382 1.359 -1.828 -2.698 0.353 0.066 C2 7BK 2 7BK C3 C3 C 0 1 N N N 26.192 2.348 -1.693 -2.308 -0.840 -0.834 C3 7BK 3 7BK N4 N1 N 0 1 N N N 26.808 3.650 -1.489 -1.284 -1.578 -0.085 N4 7BK 4 7BK C5 C4 C 0 1 N N N 26.029 4.824 -1.143 -0.375 -2.562 -0.677 C5 7BK 5 7BK C6 C5 C 0 1 N N N 25.397 5.477 -2.348 0.896 -1.858 -1.159 C6 7BK 6 7BK C8 C6 C 0 1 Y N N 23.924 7.322 -2.841 2.758 -0.661 -0.291 C8 7BK 7 7BK C10 C7 C 0 1 Y N N 23.066 7.771 -5.038 4.381 0.150 -1.867 C10 7BK 8 7BK C11 C8 C 0 1 Y N N 22.372 8.842 -4.533 5.119 0.697 -0.835 C11 7BK 9 7BK C13 C9 C 0 1 Y N N 22.430 9.181 -3.191 4.678 0.562 0.486 C13 7BK 10 7BK C14 C10 C 0 1 N N N 21.707 10.299 -2.665 5.438 1.127 1.560 C14 7BK 11 7BK C16 C11 C 0 1 Y N N 23.219 8.407 -2.341 3.488 -0.118 0.752 C16 7BK 12 7BK C19 C12 C 0 1 N N N 28.608 2.292 -2.026 -2.346 -0.185 1.472 C19 7BK 13 7BK C21 C13 C 0 1 Y N N 26.235 0.274 -3.845 -4.593 1.893 -0.488 C21 7BK 14 7BK C22 C14 C 0 1 Y N N 26.233 -0.592 -4.923 -5.943 2.166 -0.594 C22 7BK 15 7BK C23 C15 C 0 1 Y N N 27.349 -1.344 -5.210 -6.873 1.200 -0.257 C23 7BK 16 7BK C24 C16 C 0 1 Y N N 28.470 -1.235 -4.423 -6.451 -0.040 0.186 C24 7BK 17 7BK C25 C17 C 0 1 Y N N 28.480 -0.370 -3.342 -5.100 -0.313 0.292 C25 7BK 18 7BK O7 O1 O 0 1 N N N 24.665 6.633 -1.914 1.598 -1.323 -0.036 O7 7BK 19 7BK C9 C18 C 0 1 Y N N 23.844 7.008 -4.194 3.205 -0.526 -1.599 C9 7BK 20 7BK F12 F1 F 0 1 N N N 21.608 9.590 -5.364 6.268 1.357 -1.100 F12 7BK 21 7BK N15 N2 N 0 1 N N N 21.124 11.198 -2.242 6.042 1.575 2.411 N15 7BK 22 7BK C17 C19 C 0 1 N N N 28.109 3.690 -1.792 -1.286 -1.233 1.214 C17 7BK 23 7BK O18 O2 O 0 1 N N N 28.778 4.712 -1.864 -0.547 -1.696 2.057 O18 7BK 24 7BK C20 C20 C 0 1 Y N N 27.360 0.401 -3.033 -4.171 0.653 -0.044 C20 7BK 25 7BK H27 H1 H 0 1 N N N 27.529 1.247 0.333 -2.031 1.867 -1.313 H27 7BK 26 7BK H28 H2 H 0 1 N N N 26.659 -0.129 -0.426 -2.158 2.415 0.376 H28 7BK 27 7BK H26 H3 H 0 1 N N N 28.448 -0.024 -0.542 -0.807 1.368 -0.121 H26 7BK 28 7BK H29 H4 H 0 1 N N N 25.583 2.347 -2.609 -3.175 -1.477 -1.014 H29 7BK 29 7BK H30 H5 H 0 1 N N N 25.561 2.079 -0.833 -1.900 -0.482 -1.779 H30 7BK 30 7BK H32 H6 H 0 1 N N N 26.690 5.554 -0.653 -0.114 -3.312 0.070 H32 7BK 31 7BK H31 H7 H 0 1 N N N 25.232 4.525 -0.446 -0.864 -3.046 -1.522 H31 7BK 32 7BK H34 H8 H 0 1 N N N 24.713 4.768 -2.837 1.533 -2.574 -1.678 H34 7BK 33 7BK H33 H9 H 0 1 N N N 26.180 5.780 -3.058 0.627 -1.050 -1.839 H33 7BK 34 7BK H36 H10 H 0 1 N N N 23.003 7.528 -6.088 4.721 0.254 -2.887 H36 7BK 35 7BK H37 H11 H 0 1 N N N 23.281 8.653 -1.291 3.137 -0.219 1.768 H37 7BK 36 7BK H38 H12 H 0 1 N N N 29.398 2.043 -1.303 -1.948 0.614 2.098 H38 7BK 37 7BK H39 H13 H 0 1 N N N 29.002 2.193 -3.048 -3.222 -0.635 1.939 H39 7BK 38 7BK H40 H14 H 0 1 N N N 25.353 0.859 -3.630 -3.866 2.646 -0.755 H40 7BK 39 7BK H41 H15 H 0 1 N N N 25.352 -0.678 -5.542 -6.273 3.135 -0.940 H41 7BK 40 7BK H42 H16 H 0 1 N N N 27.344 -2.019 -6.053 -7.928 1.414 -0.340 H42 7BK 41 7BK H43 H17 H 0 1 N N N 29.346 -1.826 -4.648 -7.177 -0.794 0.450 H43 7BK 42 7BK H44 H18 H 0 1 N N N 29.367 -0.291 -2.730 -4.771 -1.282 0.639 H44 7BK 43 7BK H35 H19 H 0 1 N N N 24.393 6.164 -4.584 2.632 -0.952 -2.409 H35 7BK 44 # 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 7BK F12 C11 SING N N 1 7BK C23 C22 DOUB Y N 2 7BK C23 C24 SING Y N 3 7BK C10 C11 DOUB Y N 4 7BK C10 C9 SING Y N 5 7BK C22 C21 SING Y N 6 7BK C11 C13 SING Y N 7 7BK C24 C25 DOUB Y N 8 7BK C9 C8 DOUB Y N 9 7BK C21 C20 DOUB Y N 10 7BK C25 C20 SING Y N 11 7BK C13 C14 SING N N 12 7BK C13 C16 DOUB Y N 13 7BK C20 C2 SING N N 14 7BK C8 C16 SING Y N 15 7BK C8 O7 SING N N 16 7BK C14 N15 TRIP N N 17 7BK C6 O7 SING N N 18 7BK C6 C5 SING N N 19 7BK C19 C2 SING N N 20 7BK C19 C17 SING N N 21 7BK O18 C17 DOUB N N 22 7BK C2 C3 SING N N 23 7BK C2 C1 SING N N 24 7BK C17 N4 SING N N 25 7BK C3 N4 SING N N 26 7BK N4 C5 SING N N 27 7BK C1 H27 SING N N 28 7BK C1 H28 SING N N 29 7BK C1 H26 SING N N 30 7BK C3 H29 SING N N 31 7BK C3 H30 SING N N 32 7BK C5 H32 SING N N 33 7BK C5 H31 SING N N 34 7BK C6 H34 SING N N 35 7BK C6 H33 SING N N 36 7BK C10 H36 SING N N 37 7BK C16 H37 SING N N 38 7BK C19 H38 SING N N 39 7BK C19 H39 SING N N 40 7BK C21 H40 SING N N 41 7BK C22 H41 SING N N 42 7BK C23 H42 SING N N 43 7BK C24 H43 SING N N 44 7BK C25 H44 SING N N 45 7BK C9 H35 SING N N 46 # 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 7BK InChI InChI 1.03 "InChI=1S/C20H19FN2O2/c1-20(16-5-3-2-4-6-16)12-19(24)23(14-20)9-10-25-17-7-8-18(21)15(11-17)13-22/h2-8,11H,9-10,12,14H2,1H3/t20-/m0/s1" 7BK InChIKey InChI 1.03 WMVNTKWNIVSPIC-FQEVSTJZSA-N 7BK SMILES_CANONICAL CACTVS 3.385 "C[C@]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3" 7BK SMILES CACTVS 3.385 "C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3" 7BK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3" 7BK SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3" # 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 7BK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7BK "Create component" 2016-09-29 RCSB 7BK "Initial release" 2016-12-21 RCSB #