data_SVF # _chem_comp.id SVF _chem_comp.name "1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 F N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-21 _chem_comp.pdbx_modified_date 2018-04-20 _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 235.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SVF _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 5OAE _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 SVF C01 C1 C 0 1 Y N N -22.743 21.712 0.184 -2.312 -0.400 1.133 C01 SVF 1 SVF C02 C2 C 0 1 Y N N -21.622 21.197 0.812 -3.483 -1.051 0.795 C02 SVF 2 SVF C03 C3 C 0 1 Y N N -23.801 22.192 0.938 -1.955 0.766 0.482 C03 SVF 3 SVF C04 C4 C 0 1 Y N N -21.582 21.183 2.184 -4.299 -0.534 -0.197 C04 SVF 4 SVF C05 C5 C 0 1 Y N N -23.739 22.156 2.322 -2.769 1.283 -0.508 C05 SVF 5 SVF C06 C6 C 0 1 Y N N -22.619 21.643 2.951 -3.941 0.634 -0.849 C06 SVF 6 SVF C08 C7 C 0 1 N N N -25.034 22.686 0.311 -0.677 1.475 0.852 C08 SVF 7 SVF C09 C8 C 0 1 N N N -26.201 22.724 1.204 0.469 0.944 -0.011 C09 SVF 8 SVF C10 C9 C 0 1 N N N -27.472 22.443 0.431 0.713 -0.531 0.316 C10 SVF 9 SVF C11 C10 C 0 1 N N N -26.322 24.062 1.901 1.738 1.748 0.276 C11 SVF 10 SVF C12 C11 C 0 1 N N N -28.656 22.435 1.375 1.837 -1.069 -0.575 C12 SVF 11 SVF C13 C12 C 0 1 N N N -27.509 24.047 2.839 2.875 1.237 -0.615 C13 SVF 12 SVF N14 N1 N 0 1 N N N -28.723 23.722 2.077 3.019 -0.211 -0.413 N14 SVF 13 SVF C15 C13 C 0 1 N N N -29.911 24.311 2.338 4.214 -0.743 -0.084 C15 SVF 14 SVF O16 O1 O 0 1 N N N -30.960 23.712 2.183 4.320 -1.939 0.081 O16 SVF 15 SVF C17 C14 C 0 1 N N N -29.925 25.572 3.152 5.417 0.150 0.079 C17 SVF 16 SVF F07 F1 F 0 1 N N N -20.475 20.665 2.806 -5.444 -1.170 -0.529 F07 SVF 17 SVF H1 H1 H 0 1 N N N -22.793 21.740 -0.895 -1.677 -0.800 1.910 H1 SVF 18 SVF H2 H2 H 0 1 N N N -20.795 20.813 0.233 -3.761 -1.962 1.303 H2 SVF 19 SVF H3 H3 H 0 1 N N N -24.565 22.528 2.909 -2.490 2.194 -1.016 H3 SVF 20 SVF H4 H4 H 0 1 N N N -22.563 21.606 4.029 -4.577 1.037 -1.623 H4 SVF 21 SVF H5 H5 H 0 1 N N N -24.848 23.707 -0.054 -0.794 2.545 0.683 H5 SVF 22 SVF H6 H6 H 0 1 N N N -25.273 22.030 -0.539 -0.454 1.295 1.903 H6 SVF 23 SVF H7 H7 H 0 1 N N N -26.086 21.945 1.972 0.206 1.043 -1.065 H7 SVF 24 SVF H8 H8 H 0 1 N N N -27.617 23.224 -0.330 0.999 -0.629 1.363 H8 SVF 25 SVF H9 H9 H 0 1 N N N -27.391 21.463 -0.061 -0.199 -1.100 0.133 H9 SVF 26 SVF H10 H10 H 0 1 N N N -25.405 24.258 2.476 1.557 2.802 0.065 H10 SVF 27 SVF H11 H11 H 0 1 N N N -26.460 24.854 1.150 2.016 1.629 1.323 H11 SVF 28 SVF H12 H12 H 0 1 N N N -29.582 22.280 0.802 2.082 -2.089 -0.279 H12 SVF 29 SVF H13 H13 H 0 1 N N N -28.537 21.623 2.107 1.516 -1.055 -1.617 H13 SVF 30 SVF H14 H14 H 0 1 N N N -27.351 23.289 3.620 2.639 1.438 -1.660 H14 SVF 31 SVF H15 H15 H 0 1 N N N -27.622 25.037 3.306 3.804 1.740 -0.347 H15 SVF 32 SVF H16 H16 H 0 1 N N N -30.948 25.770 3.504 5.485 0.483 1.114 H16 SVF 33 SVF H17 H17 H 0 1 N N N -29.255 25.457 4.017 6.318 -0.403 -0.185 H17 SVF 34 SVF H18 H18 H 0 1 N N N -29.581 26.413 2.531 5.317 1.016 -0.576 H18 SVF 35 # 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 SVF C01 C02 DOUB Y N 1 SVF C01 C03 SING Y N 2 SVF C08 C03 SING N N 3 SVF C08 C09 SING N N 4 SVF C10 C09 SING N N 5 SVF C10 C12 SING N N 6 SVF C02 C04 SING Y N 7 SVF C03 C05 DOUB Y N 8 SVF C09 C11 SING N N 9 SVF C12 N14 SING N N 10 SVF C11 C13 SING N N 11 SVF N14 C15 SING N N 12 SVF N14 C13 SING N N 13 SVF O16 C15 DOUB N N 14 SVF C04 F07 SING N N 15 SVF C04 C06 DOUB Y N 16 SVF C05 C06 SING Y N 17 SVF C15 C17 SING N N 18 SVF C01 H1 SING N N 19 SVF C02 H2 SING N N 20 SVF C05 H3 SING N N 21 SVF C06 H4 SING N N 22 SVF C08 H5 SING N N 23 SVF C08 H6 SING N N 24 SVF C09 H7 SING N N 25 SVF C10 H8 SING N N 26 SVF C10 H9 SING N N 27 SVF C11 H10 SING N N 28 SVF C11 H11 SING N N 29 SVF C12 H12 SING N N 30 SVF C12 H13 SING N N 31 SVF C13 H14 SING N N 32 SVF C13 H15 SING N N 33 SVF C17 H16 SING N N 34 SVF C17 H17 SING N N 35 SVF C17 H18 SING N N 36 # 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 SVF InChI InChI 1.03 "InChI=1S/C14H18FNO/c1-11(17)16-8-6-13(7-9-16)10-12-2-4-14(15)5-3-12/h2-5,13H,6-10H2,1H3" SVF InChIKey InChI 1.03 OOMYIKQRRZLESA-UHFFFAOYSA-N SVF SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCC(CC1)Cc2ccc(F)cc2" SVF SMILES CACTVS 3.385 "CC(=O)N1CCC(CC1)Cc2ccc(F)cc2" SVF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC(CC1)Cc2ccc(cc2)F" SVF SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC(CC1)Cc2ccc(cc2)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 SVF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SVF "Create component" 2017-06-21 EBI SVF "Initial release" 2018-04-25 RCSB #