data_7BP # _chem_comp.id 7BP _chem_comp.name "5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 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 304.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BP _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 5LZ8 _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 7BP C1 C1 C 0 1 N N N 25.990 -0.443 -2.641 -3.221 -1.830 1.373 C1 7BP 1 7BP C2 C2 C 0 1 N N N 27.386 0.103 -2.274 -4.453 -1.179 0.742 C2 7BP 2 7BP C3 C3 C 0 1 N N N 27.645 -0.144 -0.776 -5.350 -0.611 1.843 C3 7BP 3 7BP C5 C4 C 0 1 N N S 27.450 1.629 -2.600 -4.012 -0.049 -0.191 C5 7BP 4 7BP C7 C5 C 0 1 N N N 26.390 2.504 -1.922 -3.064 0.929 0.537 C7 7BP 5 7BP C10 C6 C 0 1 N N N 25.660 5.707 -2.550 0.094 2.113 0.348 C10 7BP 6 7BP C12 C7 C 0 1 Y N N 24.128 7.531 -2.905 2.002 0.741 -0.012 C12 7BP 7 7BP C13 C8 C 0 1 Y N N 24.060 7.296 -4.277 2.469 1.169 1.223 C13 7BP 8 7BP C14 C9 C 0 1 Y N N 23.265 8.088 -5.081 3.681 0.712 1.706 C14 7BP 9 7BP C15 C10 C 0 1 Y N N 22.543 9.106 -4.514 4.436 -0.175 0.962 C15 7BP 10 7BP C21 C11 C 0 1 N N N 28.359 3.770 -2.062 -2.075 0.505 -1.521 C21 7BP 11 7BP C23 C12 C 0 1 N N N 28.773 2.344 -2.301 -3.103 -0.587 -1.320 C23 7BP 12 7BP C4 C13 C 0 1 N N N 28.446 -0.648 -3.103 -5.229 -2.227 -0.059 C4 7BP 13 7BP N8 N1 N 0 1 N N N 27.039 3.804 -1.820 -2.079 1.342 -0.470 N8 7BP 14 7BP C9 C14 C 0 1 N N N 26.323 4.998 -1.405 -1.211 2.515 -0.344 C9 7BP 15 7BP O11 O1 O 0 1 N N N 24.890 6.797 -2.029 0.812 1.199 -0.483 O11 7BP 16 7BP F16 F1 F 0 1 N N N 21.758 9.889 -5.295 5.620 -0.620 1.437 F16 7BP 17 7BP C17 C15 C 0 1 Y N N 22.594 9.359 -3.151 3.972 -0.612 -0.283 C17 7BP 18 7BP C18 C16 C 0 1 N N N 21.809 10.452 -2.593 4.750 -1.531 -1.059 C18 7BP 19 7BP N19 N2 N 0 1 N N N 21.207 11.291 -2.166 5.367 -2.260 -1.674 N19 7BP 20 7BP C20 C17 C 0 1 Y N N 23.392 8.565 -2.342 2.748 -0.147 -0.767 C20 7BP 21 7BP O22 O2 O 0 1 N N N 29.093 4.748 -2.080 -1.353 0.609 -2.490 O22 7BP 22 7BP H24 H1 H 0 1 N N N 25.223 0.086 -2.055 -3.525 -2.708 1.943 H24 7BP 23 7BP H25 H2 H 0 1 N N N 25.805 -0.285 -3.714 -2.526 -2.129 0.589 H25 7BP 24 7BP H26 H3 H 0 1 N N N 25.946 -1.519 -2.416 -2.734 -1.117 2.038 H26 7BP 25 7BP H29 H4 H 0 1 N N N 26.891 0.390 -0.180 -4.797 0.135 2.413 H29 7BP 26 7BP H27 H5 H 0 1 N N N 27.582 -1.222 -0.566 -6.228 -0.147 1.393 H27 7BP 27 7BP H28 H6 H 0 1 N N N 28.648 0.223 -0.512 -5.665 -1.416 2.507 H28 7BP 28 7BP H6 H7 H 0 1 N N N 27.284 1.719 -3.684 -4.875 0.475 -0.601 H6 7BP 29 7BP H33 H8 H 0 1 N N N 25.479 2.566 -2.536 -3.619 1.795 0.898 H33 7BP 30 7BP H34 H9 H 0 1 N N N 26.135 2.112 -0.926 -2.567 0.426 1.367 H34 7BP 31 7BP H38 H10 H 0 1 N N N 24.999 5.009 -3.085 0.702 3.001 0.521 H38 7BP 32 7BP H37 H11 H 0 1 N N N 26.425 6.091 -3.241 -0.133 1.637 1.301 H37 7BP 33 7BP H39 H12 H 0 1 N N N 24.632 6.490 -4.713 1.884 1.862 1.809 H39 7BP 34 7BP H40 H13 H 0 1 N N N 23.212 7.908 -6.145 4.039 1.049 2.668 H40 7BP 35 7BP H42 H14 H 0 1 N N N 29.255 1.920 -1.408 -2.619 -1.514 -1.012 H42 7BP 36 7BP H43 H15 H 0 1 N N N 29.460 2.273 -3.157 -3.679 -0.741 -2.233 H43 7BP 37 7BP H30 H16 H 0 1 N N N 29.447 -0.268 -2.850 -5.544 -3.032 0.605 H30 7BP 38 7BP H31 H17 H 0 1 N N N 28.394 -1.723 -2.876 -6.107 -1.763 -0.509 H31 7BP 39 7BP H32 H18 H 0 1 N N N 28.253 -0.490 -4.174 -4.590 -2.632 -0.843 H32 7BP 40 7BP H36 H19 H 0 1 N N N 27.036 5.688 -0.930 -1.715 3.279 0.247 H36 7BP 41 7BP H35 H20 H 0 1 N N N 25.551 4.709 -0.676 -0.989 2.911 -1.336 H35 7BP 42 7BP H41 H21 H 0 1 N N N 23.441 8.750 -1.279 2.386 -0.477 -1.730 H41 7BP 43 # 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 7BP F16 C15 SING N N 1 7BP C14 C15 DOUB Y N 2 7BP C14 C13 SING Y N 3 7BP C15 C17 SING Y N 4 7BP C13 C12 DOUB Y N 5 7BP C17 C18 SING N N 6 7BP C17 C20 DOUB Y N 7 7BP C4 C2 SING N N 8 7BP C12 C20 SING Y N 9 7BP C12 O11 SING N N 10 7BP C1 C2 SING N N 11 7BP C5 C23 SING N N 12 7BP C5 C2 SING N N 13 7BP C5 C7 SING N N 14 7BP C18 N19 TRIP N N 15 7BP C10 O11 SING N N 16 7BP C10 C9 SING N N 17 7BP C23 C21 SING N N 18 7BP C2 C3 SING N N 19 7BP O22 C21 DOUB N N 20 7BP C21 N8 SING N N 21 7BP C7 N8 SING N N 22 7BP N8 C9 SING N N 23 7BP C1 H24 SING N N 24 7BP C1 H25 SING N N 25 7BP C1 H26 SING N N 26 7BP C3 H29 SING N N 27 7BP C3 H27 SING N N 28 7BP C3 H28 SING N N 29 7BP C5 H6 SING N N 30 7BP C7 H33 SING N N 31 7BP C7 H34 SING N N 32 7BP C10 H38 SING N N 33 7BP C10 H37 SING N N 34 7BP C13 H39 SING N N 35 7BP C14 H40 SING N N 36 7BP C23 H42 SING N N 37 7BP C23 H43 SING N N 38 7BP C4 H30 SING N N 39 7BP C4 H31 SING N N 40 7BP C4 H32 SING N N 41 7BP C9 H36 SING N N 42 7BP C9 H35 SING N N 43 7BP C20 H41 SING N N 44 # 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 7BP InChI InChI 1.03 "InChI=1S/C17H21FN2O2/c1-17(2,3)13-9-16(21)20(11-13)6-7-22-14-4-5-15(18)12(8-14)10-19/h4-5,8,13H,6-7,9,11H2,1-3H3/t13-/m1/s1" 7BP InChIKey InChI 1.03 ZXBQUZQFTWNQON-CYBMUJFWSA-N 7BP SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)[C@H]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1" 7BP SMILES CACTVS 3.385 "CC(C)(C)[CH]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1" 7BP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)[C@@H]1CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F" 7BP SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C1CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F" # 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 7BP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[2-[(4~{S})-4-~{tert}-butyl-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 7BP "Create component" 2016-09-29 RCSB 7BP "Initial release" 2016-12-21 RCSB #