data_7K4 # _chem_comp.id 7K4 _chem_comp.name "2-fluoranyl-5-[2-[(4~{S})-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 2016-11-03 _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 7K4 _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 5LZ5 _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 7K4 C1 C1 C 0 1 N N N 27.561 1.771 -4.087 4.507 1.748 0.308 C1 7K4 1 7K4 C2 C2 C 0 1 N N S 27.795 1.673 -2.581 3.400 0.696 0.217 C2 7K4 2 7K4 C3 C3 C 0 1 N N N 26.859 2.640 -1.816 2.417 1.026 -0.928 C3 7K4 3 7K4 N4 N1 N 0 1 N N N 27.585 3.904 -1.821 1.342 1.809 -0.308 N4 7K4 4 7K4 C5 C4 C 0 1 N N N 26.956 5.166 -1.471 0.386 2.634 -1.050 C5 7K4 5 7K4 C6 C5 C 0 1 N N N 26.267 5.815 -2.638 -0.836 1.791 -1.422 C6 7K4 6 7K4 C8 C6 C 0 1 Y N N 24.739 7.634 -3.030 -2.637 0.635 -0.387 C8 7K4 7 7K4 C10 C7 C 0 1 Y N N 23.797 8.144 -5.175 -4.189 -0.505 -1.824 C10 7K4 8 7K4 C11 C8 C 0 1 Y N N 23.085 9.165 -4.600 -4.909 -0.928 -0.722 C11 7K4 9 7K4 C13 C9 C 0 1 Y N N 23.175 9.448 -3.250 -4.494 -0.563 0.563 C13 7K4 10 7K4 C14 C10 C 0 1 N N N 22.415 10.528 -2.672 -5.236 -0.999 1.708 C14 7K4 11 7K4 C16 C11 C 0 1 Y N N 24.013 8.671 -2.460 -3.349 0.218 0.725 C16 7K4 12 7K4 C19 C12 C 0 1 N N N 29.167 2.289 -2.218 2.475 0.757 1.454 C19 7K4 13 7K4 C21 C13 C 0 1 Y N N 28.613 -0.671 -2.032 3.147 -1.774 -0.101 C21 7K4 14 7K4 C22 C14 C 0 1 Y N N 28.383 -1.983 -1.670 3.682 -3.039 -0.257 C22 7K4 15 7K4 C23 C15 C 0 1 Y N N 27.101 -2.425 -1.450 5.054 -3.214 -0.259 C23 7K4 16 7K4 C24 C16 C 0 1 Y N N 26.043 -1.560 -1.591 5.890 -2.123 -0.106 C24 7K4 17 7K4 C25 C17 C 0 1 Y N N 26.263 -0.248 -1.952 5.355 -0.858 0.050 C25 7K4 18 7K4 O7 O1 O 0 1 N N N 25.527 6.940 -2.151 -1.521 1.396 -0.232 O7 7K4 19 7K4 C9 C18 C 0 1 Y N N 24.628 7.373 -4.390 -3.059 0.273 -1.659 C9 7K4 20 7K4 F12 F1 F 0 1 N N N 22.270 9.921 -5.370 -6.014 -1.688 -0.887 F12 7K4 21 7K4 N15 N2 N 0 1 N N N 21.815 11.380 -2.217 -5.824 -1.344 2.617 N15 7K4 22 7K4 C17 C19 C 0 1 N N N 28.892 3.760 -2.074 1.347 1.672 1.029 C17 7K4 23 7K4 O18 O2 O 0 1 N N N 29.700 4.674 -2.169 0.562 2.204 1.786 O18 7K4 24 7K4 C20 C20 C 0 1 Y N N 27.553 0.218 -2.179 3.983 -0.683 0.047 C20 7K4 25 7K4 H28 H1 H 0 1 N N N 26.584 1.331 -4.336 5.121 1.554 1.188 H28 7K4 26 7K4 H26 H2 H 0 1 N N N 27.576 2.828 -4.392 5.128 1.702 -0.586 H26 7K4 27 7K4 H27 H3 H 0 1 N N N 28.355 1.225 -4.618 4.060 2.740 0.389 H27 7K4 28 7K4 H29 H4 H 0 1 N N N 25.893 2.741 -2.333 2.917 1.616 -1.697 H29 7K4 29 7K4 H30 H5 H 0 1 N N N 26.690 2.289 -0.787 2.017 0.108 -1.359 H30 7K4 30 7K4 H32 H6 H 0 1 N N N 27.729 5.851 -1.093 0.072 3.474 -0.430 H32 7K4 31 7K4 H31 H7 H 0 1 N N N 26.212 4.981 -0.682 0.858 3.010 -1.958 H31 7K4 32 7K4 H34 H8 H 0 1 N N N 25.583 5.097 -3.113 -1.506 2.378 -2.049 H34 7K4 33 7K4 H33 H9 H 0 1 N N N 27.014 6.150 -3.372 -0.512 0.904 -1.966 H33 7K4 34 7K4 H36 H10 H 0 1 N N N 23.708 7.946 -6.233 -4.509 -0.786 -2.817 H36 7K4 35 7K4 H37 H11 H 0 1 N N N 24.100 8.874 -1.403 -3.019 0.496 1.715 H37 7K4 36 7K4 H38 H12 H 0 1 N N N 29.544 1.870 -1.274 2.092 -0.235 1.693 H38 7K4 37 7K4 H39 H13 H 0 1 N N N 29.899 2.107 -3.018 3.006 1.178 2.308 H39 7K4 38 7K4 H40 H14 H 0 1 N N N 29.624 -0.332 -2.203 2.076 -1.637 -0.100 H40 7K4 39 7K4 H41 H15 H 0 1 N N N 29.214 -2.664 -1.559 3.029 -3.890 -0.377 H41 7K4 40 7K4 H42 H16 H 0 1 N N N 26.925 -3.452 -1.166 5.472 -4.202 -0.381 H42 7K4 41 7K4 H43 H17 H 0 1 N N N 25.036 -1.909 -1.418 6.961 -2.260 -0.107 H43 7K4 42 7K4 H44 H18 H 0 1 N N N 25.425 0.425 -2.060 6.008 -0.007 0.171 H44 7K4 43 7K4 H35 H19 H 0 1 N N N 25.193 6.566 -4.833 -2.500 0.600 -2.524 H35 7K4 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 7K4 F12 C11 SING N N 1 7K4 C10 C11 DOUB Y N 2 7K4 C10 C9 SING Y N 3 7K4 C11 C13 SING Y N 4 7K4 C9 C8 DOUB Y N 5 7K4 C1 C2 SING N N 6 7K4 C13 C14 SING N N 7 7K4 C13 C16 DOUB Y N 8 7K4 C8 C16 SING Y N 9 7K4 C8 O7 SING N N 10 7K4 C14 N15 TRIP N N 11 7K4 C6 O7 SING N N 12 7K4 C6 C5 SING N N 13 7K4 C2 C19 SING N N 14 7K4 C2 C20 SING N N 15 7K4 C2 C3 SING N N 16 7K4 C19 C17 SING N N 17 7K4 C20 C21 DOUB Y N 18 7K4 C20 C25 SING Y N 19 7K4 O18 C17 DOUB N N 20 7K4 C17 N4 SING N N 21 7K4 C21 C22 SING Y N 22 7K4 C25 C24 DOUB Y N 23 7K4 N4 C3 SING N N 24 7K4 N4 C5 SING N N 25 7K4 C22 C23 DOUB Y N 26 7K4 C24 C23 SING Y N 27 7K4 C1 H28 SING N N 28 7K4 C1 H26 SING N N 29 7K4 C1 H27 SING N N 30 7K4 C3 H29 SING N N 31 7K4 C3 H30 SING N N 32 7K4 C5 H32 SING N N 33 7K4 C5 H31 SING N N 34 7K4 C6 H34 SING N N 35 7K4 C6 H33 SING N N 36 7K4 C10 H36 SING N N 37 7K4 C16 H37 SING N N 38 7K4 C19 H38 SING N N 39 7K4 C19 H39 SING N N 40 7K4 C21 H40 SING N N 41 7K4 C22 H41 SING N N 42 7K4 C23 H42 SING N N 43 7K4 C24 H43 SING N N 44 7K4 C25 H44 SING N N 45 7K4 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 7K4 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-/m1/s1" 7K4 InChIKey InChI 1.03 WMVNTKWNIVSPIC-HXUWFJFHSA-N 7K4 SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3" 7K4 SMILES CACTVS 3.385 "C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3" 7K4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3" 7K4 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 7K4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-fluoranyl-5-[2-[(4~{S})-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 7K4 "Create component" 2016-11-03 EBI 7K4 "Initial release" 2016-12-21 RCSB #