data_7BW # _chem_comp.id 7BW _chem_comp.name "5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 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 2016-09-30 _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 276.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BW _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 5LZ4 _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 7BW C1 C1 C 0 1 N N N 27.702 0.350 -0.415 4.561 0.571 2.388 C1 7BW 1 7BW C2 C2 C 0 1 N N N 27.506 1.258 -1.644 4.348 0.364 0.888 C2 7BW 2 7BW C3 C3 C 0 1 N N N 27.226 0.393 -2.889 5.688 0.252 0.157 C3 7BW 3 7BW C6 C4 C 0 1 N N N 26.236 4.784 -1.043 1.911 -1.495 -1.360 C6 7BW 4 7BW C7 C5 C 0 1 N N N 25.477 5.341 -2.232 0.511 -1.711 -0.783 C7 7BW 5 7BW C10 C6 C 0 1 Y N N 24.047 6.958 -4.126 -2.030 -1.686 0.136 C10 7BW 6 7BW C11 C7 C 0 1 Y N N 23.268 7.719 -4.974 -3.324 -1.714 0.623 C11 7BW 7 7BW C12 C8 C 0 1 Y N N 22.556 8.780 -4.475 -4.112 -0.579 0.567 C12 7BW 8 7BW C14 C9 C 0 1 Y N N 22.593 9.115 -3.130 -3.599 0.600 0.018 C14 7BW 9 7BW C15 C10 C 0 1 N N N 21.853 10.217 -2.614 -4.410 1.778 -0.042 C15 7BW 10 7BW C4 C11 C 0 1 N N N 26.345 2.267 -1.407 3.467 -0.876 0.620 C4 7BW 11 7BW N5 N1 N 0 1 N N N 26.981 3.578 -1.360 2.635 -0.524 -0.536 N5 7BW 12 7BW O8 O1 O 0 1 N N N 24.851 6.574 -1.841 -0.238 -0.498 -0.883 O8 7BW 13 7BW C9 C12 C 0 1 Y N N 24.109 7.266 -2.769 -1.513 -0.519 -0.411 C9 7BW 14 7BW F13 F1 F 0 1 N N N 21.793 9.524 -5.310 -5.376 -0.610 1.043 F13 7BW 15 7BW N16 N2 N 0 1 N N N 21.251 11.113 -2.195 -5.054 2.713 -0.090 N16 7BW 16 7BW C17 C13 C 0 1 Y N N 23.384 8.342 -2.273 -2.292 0.623 -0.472 C17 7BW 17 7BW C18 C14 C 0 1 N N N 28.292 3.567 -1.638 2.621 0.804 -0.741 C18 7BW 18 7BW O19 O2 O 0 1 N N N 29.004 4.560 -1.697 2.007 1.365 -1.624 O19 7BW 19 7BW C20 C15 C 0 1 N N N 28.750 2.155 -1.866 3.484 1.499 0.289 C20 7BW 20 7BW H22 H1 H 0 1 N N N 27.902 0.970 0.471 5.054 -0.305 2.810 H22 7BW 21 7BW H23 H2 H 0 1 N N N 26.791 -0.244 -0.249 5.184 1.451 2.549 H23 7BW 22 7BW H21 H3 H 0 1 N N N 28.553 -0.325 -0.590 3.597 0.715 2.876 H21 7BW 23 7BW H24 H4 H 0 1 N N N 26.340 -0.234 -2.709 5.511 0.173 -0.915 H24 7BW 24 7BW H25 H5 H 0 1 N N N 27.043 1.046 -3.755 6.288 1.138 0.362 H25 7BW 25 7BW H26 H6 H 0 1 N N N 28.095 -0.250 -3.092 6.218 -0.635 0.505 H26 7BW 26 7BW H30 H7 H 0 1 N N N 26.942 5.549 -0.688 2.452 -2.441 -1.366 H30 7BW 27 7BW H29 H8 H 0 1 N N N 25.516 4.551 -0.245 1.829 -1.117 -2.379 H29 7BW 28 7BW H32 H9 H 0 1 N N N 24.709 4.621 -2.552 0.004 -2.498 -1.342 H32 7BW 29 7BW H31 H10 H 0 1 N N N 26.174 5.527 -3.062 0.590 -2.004 0.264 H31 7BW 30 7BW H33 H11 H 0 1 N N N 24.609 6.122 -4.515 -1.418 -2.574 0.186 H33 7BW 31 7BW H34 H12 H 0 1 N N N 23.219 7.480 -6.026 -3.720 -2.625 1.047 H34 7BW 32 7BW H27 H13 H 0 1 N N N 25.619 2.220 -2.232 4.091 -1.739 0.387 H27 7BW 33 7BW H28 H14 H 0 1 N N N 25.835 2.052 -0.457 2.840 -1.087 1.487 H28 7BW 34 7BW H35 H15 H 0 1 N N N 23.431 8.583 -1.221 -1.889 1.530 -0.899 H35 7BW 35 7BW H36 H16 H 0 1 N N N 29.543 1.891 -1.151 2.864 1.954 1.062 H36 7BW 36 7BW H37 H17 H 0 1 N N N 29.127 2.037 -2.893 4.116 2.250 -0.185 H37 7BW 37 # 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 7BW F13 C12 SING N N 1 7BW C11 C12 DOUB Y N 2 7BW C11 C10 SING Y N 3 7BW C12 C14 SING Y N 4 7BW C10 C9 DOUB Y N 5 7BW C14 C15 SING N N 6 7BW C14 C17 DOUB Y N 7 7BW C3 C2 SING N N 8 7BW C9 C17 SING Y N 9 7BW C9 O8 SING N N 10 7BW C15 N16 TRIP N N 11 7BW C7 O8 SING N N 12 7BW C7 C6 SING N N 13 7BW C20 C2 SING N N 14 7BW C20 C18 SING N N 15 7BW O19 C18 DOUB N N 16 7BW C2 C4 SING N N 17 7BW C2 C1 SING N N 18 7BW C18 N5 SING N N 19 7BW C4 N5 SING N N 20 7BW N5 C6 SING N N 21 7BW C1 H22 SING N N 22 7BW C1 H23 SING N N 23 7BW C1 H21 SING N N 24 7BW C3 H24 SING N N 25 7BW C3 H25 SING N N 26 7BW C3 H26 SING N N 27 7BW C6 H30 SING N N 28 7BW C6 H29 SING N N 29 7BW C7 H32 SING N N 30 7BW C7 H31 SING N N 31 7BW C10 H33 SING N N 32 7BW C11 H34 SING N N 33 7BW C4 H27 SING N N 34 7BW C4 H28 SING N N 35 7BW C17 H35 SING N N 36 7BW C20 H36 SING N N 37 7BW C20 H37 SING N N 38 # 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 7BW InChI InChI 1.03 "InChI=1S/C15H17FN2O2/c1-15(2)8-14(19)18(10-15)5-6-20-12-3-4-13(16)11(7-12)9-17/h3-4,7H,5-6,8,10H2,1-2H3" 7BW InChIKey InChI 1.03 GRUADGBFIDAGDY-UHFFFAOYSA-N 7BW SMILES_CANONICAL CACTVS 3.385 "CC1(C)CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1" 7BW SMILES CACTVS 3.385 "CC1(C)CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1" 7BW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)C" 7BW SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)C" # 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 7BW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-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 7BW "Create component" 2016-09-30 EBI 7BW "Initial release" 2016-12-21 RCSB #