data_NVY # _chem_comp.id NVY _chem_comp.name "1-ethyl-N-(2-fluorophenyl)piperidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 F N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-28 _chem_comp.pdbx_modified_date 2019-08-02 _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 222.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NVY _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 5QRB _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 NVY N1 N1 N 0 1 N N N 49.859 -8.620 -6.269 3.322 -0.135 0.300 N1 NVY 1 NVY C4 C1 C 0 1 N N N 50.704 -8.455 -8.578 1.541 1.179 -0.748 C4 NVY 2 NVY C5 C2 C 0 1 N N N 50.910 -9.960 -8.640 0.506 0.158 -0.269 C5 NVY 3 NVY C6 C3 C 0 1 N N N 50.033 -10.674 -7.623 1.009 -0.500 1.020 C6 NVY 4 NVY C7 C4 C 0 1 N N N 50.166 -10.054 -6.242 2.368 -1.153 0.756 C7 NVY 5 NVY C8 C5 C 0 1 Y N N 50.837 -11.724 -10.470 -1.966 0.119 -0.073 C8 NVY 6 NVY C10 C6 C 0 1 Y N N 51.676 -13.971 -10.250 -3.139 -1.939 -0.446 C10 NVY 7 NVY C13 C7 C 0 1 Y N N 50.294 -12.105 -11.716 -3.175 0.761 0.169 C13 NVY 8 NVY C1 C8 C 0 1 N N N 48.568 -7.329 -4.557 5.677 0.431 -0.061 C1 NVY 9 NVY C11 C9 C 0 1 Y N N 51.129 -14.309 -11.469 -4.339 -1.300 -0.200 C11 NVY 10 NVY C12 C10 C 0 1 Y N N 50.434 -13.376 -12.210 -4.359 0.049 0.104 C12 NVY 11 NVY C2 C11 C 0 1 N N N 49.857 -8.024 -4.912 4.672 -0.699 0.170 C2 NVY 12 NVY C3 C12 C 0 1 N N N 50.805 -7.935 -7.155 2.884 0.477 -0.961 C3 NVY 13 NVY C9 C13 C 0 1 Y N N 51.537 -12.688 -9.742 -1.952 -1.234 -0.383 C9 NVY 14 NVY F1 F1 F 0 1 N N N 49.604 -11.189 -12.447 -3.194 2.079 0.467 F1 NVY 15 NVY N2 N2 N 0 1 N N N 50.671 -10.422 -10.008 -0.766 0.835 -0.008 N2 NVY 16 NVY H2 H2 H 0 1 N N N 51.473 -7.964 -9.193 1.208 1.620 -1.688 H2 NVY 17 NVY H3 H3 H 0 1 N N N 49.707 -8.214 -8.976 1.654 1.963 0.001 H3 NVY 18 NVY H4 H4 H 0 1 N N N 51.959 -10.166 -8.381 0.364 -0.604 -1.035 H4 NVY 19 NVY H5 H5 H 0 1 N N N 48.984 -10.607 -7.946 1.114 0.257 1.797 H5 NVY 20 NVY H6 H6 H 0 1 N N N 50.333 -11.731 -7.571 0.297 -1.259 1.343 H6 NVY 21 NVY H7 H7 H 0 1 N N N 49.469 -10.557 -5.555 2.260 -1.919 -0.012 H7 NVY 22 NVY H8 H8 H 0 1 N N N 51.197 -10.193 -5.885 2.735 -1.610 1.675 H8 NVY 23 NVY H9 H9 H 0 1 N N N 52.219 -14.713 -9.684 -3.128 -2.992 -0.688 H9 NVY 24 NVY H10 H10 H 0 1 N N N 48.642 -6.914 -3.541 5.418 0.967 -0.974 H10 NVY 25 NVY H11 H11 H 0 1 N N N 48.382 -6.515 -5.273 5.651 1.119 0.784 H11 NVY 26 NVY H12 H12 H 0 1 N N N 47.739 -8.051 -4.599 6.679 0.012 -0.157 H12 NVY 27 NVY H13 H13 H 0 1 N N N 51.246 -15.314 -11.848 -5.265 -1.854 -0.250 H13 NVY 28 NVY H14 H14 H 0 1 N N N 50.006 -13.643 -13.165 -5.299 0.547 0.291 H14 NVY 29 NVY H15 H15 H 0 1 N N N 50.032 -8.826 -4.180 4.932 -1.235 1.084 H15 NVY 30 NVY H16 H16 H 0 1 N N N 50.674 -7.290 -4.854 4.699 -1.387 -0.675 H16 NVY 31 NVY H17 H17 H 0 1 N N N 51.827 -8.101 -6.785 3.626 1.205 -1.288 H17 NVY 32 NVY H18 H18 H 0 1 N N N 50.584 -6.857 -7.151 2.773 -0.296 -1.720 H18 NVY 33 NVY H19 H19 H 0 1 N N N 51.969 -12.435 -8.785 -1.015 -1.735 -0.576 H19 NVY 34 NVY H20 H20 H 0 1 N N N 51.267 -9.861 -10.582 -0.777 1.780 0.209 H20 NVY 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 NVY F1 C13 SING N N 1 NVY C12 C13 DOUB Y N 2 NVY C12 C11 SING Y N 3 NVY C13 C8 SING Y N 4 NVY C11 C10 DOUB Y N 5 NVY C8 N2 SING N N 6 NVY C8 C9 DOUB Y N 7 NVY C10 C9 SING Y N 8 NVY N2 C5 SING N N 9 NVY C5 C4 SING N N 10 NVY C5 C6 SING N N 11 NVY C4 C3 SING N N 12 NVY C6 C7 SING N N 13 NVY C3 N1 SING N N 14 NVY N1 C7 SING N N 15 NVY N1 C2 SING N N 16 NVY C2 C1 SING N N 17 NVY C4 H2 SING N N 18 NVY C4 H3 SING N N 19 NVY C5 H4 SING N N 20 NVY C6 H5 SING N N 21 NVY C6 H6 SING N N 22 NVY C7 H7 SING N N 23 NVY C7 H8 SING N N 24 NVY C10 H9 SING N N 25 NVY C1 H10 SING N N 26 NVY C1 H11 SING N N 27 NVY C1 H12 SING N N 28 NVY C11 H13 SING N N 29 NVY C12 H14 SING N N 30 NVY C2 H15 SING N N 31 NVY C2 H16 SING N N 32 NVY C3 H17 SING N N 33 NVY C3 H18 SING N N 34 NVY C9 H19 SING N N 35 NVY N2 H20 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 NVY SMILES ACDLabs 12.01 "N1(CCC(CC1)Nc2ccccc2F)CC" NVY InChI InChI 1.03 "InChI=1S/C13H19FN2/c1-2-16-9-7-11(8-10-16)15-13-6-4-3-5-12(13)14/h3-6,11,15H,2,7-10H2,1H3" NVY InChIKey InChI 1.03 JXDKAPWBGLJUDX-UHFFFAOYSA-N NVY SMILES_CANONICAL CACTVS 3.385 "CCN1CCC(CC1)Nc2ccccc2F" NVY SMILES CACTVS 3.385 "CCN1CCC(CC1)Nc2ccccc2F" NVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1CCC(CC1)Nc2ccccc2F" NVY SMILES "OpenEye OEToolkits" 2.0.6 "CCN1CCC(CC1)Nc2ccccc2F" # # 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 NVY "SYSTEMATIC NAME" ACDLabs 12.01 "1-ethyl-N-(2-fluorophenyl)piperidin-4-amine" NVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethyl-~{N}-(2-fluorophenyl)piperidin-4-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NVY "Create component" 2019-05-28 RCSB NVY "Initial release" 2019-08-07 RCSB ##