data_FY8 # _chem_comp.id FY8 _chem_comp.name "N-(5-chloranyl-2-oxidanyl-phenyl)piperidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-11 _chem_comp.pdbx_modified_date 2015-12-11 _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 254.713 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FY8 _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 5AOM _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 FY8 CL CL CL 0 0 N N N 124.826 100.817 -45.387 3.815 2.210 0.301 CL FY8 1 FY8 C1 C1 C 0 1 N N N 124.626 106.198 -43.985 -1.034 0.021 -0.329 C1 FY8 2 FY8 N1 N1 N 0 1 N N N 124.772 105.381 -42.887 -0.219 -0.938 0.156 N1 FY8 3 FY8 O1 O1 O 0 1 N N N 124.496 105.814 -45.142 -0.566 1.055 -0.756 O1 FY8 4 FY8 C2 C2 C 0 1 Y N N 124.882 103.978 -42.918 1.171 -0.780 0.080 C2 FY8 5 FY8 N2 N2 N 0 1 N N N 124.564 110.401 -44.618 -5.160 0.638 0.493 N2 FY8 6 FY8 O2 O2 O 0 1 N N N 125.264 104.190 -40.577 1.441 -3.128 -0.247 O2 FY8 7 FY8 C3 C3 C 0 1 Y N N 124.780 103.186 -44.074 1.736 0.479 0.211 C3 FY8 8 FY8 C4 C4 C 0 1 Y N N 125.163 103.372 -41.688 1.990 -1.889 -0.122 C4 FY8 9 FY8 C5 C5 C 0 1 N N N 124.636 107.692 -43.681 -2.525 -0.195 -0.344 C5 FY8 10 FY8 C6 C6 C 0 1 Y N N 125.338 101.990 -41.594 3.363 -1.728 -0.196 C6 FY8 11 FY8 C7 C7 C 0 1 Y N N 124.949 101.803 -43.977 3.109 0.632 0.137 C7 FY8 12 FY8 C8 C8 C 0 1 Y N N 125.227 101.202 -42.749 3.920 -0.469 -0.069 C8 FY8 13 FY8 C9 C9 C 0 1 N N N 123.344 109.833 -43.969 -4.731 0.837 -0.897 C9 FY8 14 FY8 C10 C10 C 0 1 N N N 125.850 109.848 -44.096 -4.549 -0.566 1.071 C10 FY8 15 FY8 C11 C11 C 0 1 N N N 123.331 108.326 -44.172 -3.214 1.036 -0.940 C11 FY8 16 FY8 C12 C12 C 0 1 N N N 125.848 108.348 -44.352 -3.026 -0.408 1.087 C12 FY8 17 FY8 HN1 HN1 H 0 1 N N N 124.803 105.822 -41.990 -0.596 -1.737 0.557 HN1 FY8 18 FY8 HN2 HN2 H 0 1 N N N 124.515 110.210 -45.598 -4.958 1.451 1.054 HN2 FY8 19 FY8 HO2 HO2 H 0 1 N N N 125.456 103.662 -39.811 1.222 -3.371 -1.156 HO2 FY8 20 FY8 H3 H3 H 0 1 N N N 124.573 103.643 -45.030 1.104 1.341 0.372 H3 FY8 21 FY8 H5 H5 H 0 1 N N N 124.713 107.834 -42.593 -2.760 -1.071 -0.948 H5 FY8 22 FY8 H6 H6 H 0 1 N N N 125.557 101.532 -40.641 4.000 -2.587 -0.352 H6 FY8 23 FY8 H8 H8 H 0 1 N N N 125.357 100.132 -42.688 4.991 -0.345 -0.127 H8 FY8 24 FY8 H9 H9 H 0 1 N N N 123.359 110.060 -42.893 -4.999 -0.038 -1.489 H9 FY8 25 FY8 H9A H9A H 0 1 N N N 122.445 110.274 -44.424 -5.224 1.718 -1.307 H9A FY8 26 FY8 H10 H10 H 0 1 N N N 126.698 110.316 -44.618 -4.910 -0.704 2.090 H10 FY8 27 FY8 H10A H10A H 0 0 N N N 125.931 110.043 -43.017 -4.818 -1.434 0.469 H10A FY8 28 FY8 H11 H11 H 0 1 N N N 123.207 108.109 -45.243 -2.946 1.919 -0.359 H11 FY8 29 FY8 H11A H11A H 0 0 N N N 122.489 107.895 -43.611 -2.893 1.168 -1.973 H11A FY8 30 FY8 H12 H12 H 0 1 N N N 126.770 107.909 -43.943 -2.572 -1.308 1.501 H12 FY8 31 FY8 H12A H12A H 0 0 N N N 125.805 108.166 -45.436 -2.756 0.452 1.699 H12A FY8 32 # 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 FY8 CL C7 SING N N 1 FY8 C1 N1 SING N N 2 FY8 C1 O1 DOUB N N 3 FY8 C1 C5 SING N N 4 FY8 N1 C2 SING N N 5 FY8 C2 C3 DOUB Y N 6 FY8 C2 C4 SING Y N 7 FY8 N2 C9 SING N N 8 FY8 N2 C10 SING N N 9 FY8 O2 C4 SING N N 10 FY8 C3 C7 SING Y N 11 FY8 C4 C6 DOUB Y N 12 FY8 C5 C11 SING N N 13 FY8 C5 C12 SING N N 14 FY8 C6 C8 SING Y N 15 FY8 C7 C8 DOUB Y N 16 FY8 C9 C11 SING N N 17 FY8 C10 C12 SING N N 18 FY8 N1 HN1 SING N N 19 FY8 N2 HN2 SING N N 20 FY8 O2 HO2 SING N N 21 FY8 C3 H3 SING N N 22 FY8 C5 H5 SING N N 23 FY8 C6 H6 SING N N 24 FY8 C8 H8 SING N N 25 FY8 C9 H9 SING N N 26 FY8 C9 H9A SING N N 27 FY8 C10 H10 SING N N 28 FY8 C10 H10A SING N N 29 FY8 C11 H11 SING N N 30 FY8 C11 H11A SING N N 31 FY8 C12 H12 SING N N 32 FY8 C12 H12A SING N N 33 # 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 FY8 InChI InChI 1.03 "InChI=1S/C12H15ClN2O2/c13-9-1-2-11(16)10(7-9)15-12(17)8-3-5-14-6-4-8/h1-2,7-8,14,16H,3-6H2,(H,15,17)" FY8 InChIKey InChI 1.03 GIWLSSKLZAAODK-UHFFFAOYSA-N FY8 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Cl)cc1NC(=O)C2CCNCC2" FY8 SMILES CACTVS 3.385 "Oc1ccc(Cl)cc1NC(=O)C2CCNCC2" FY8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)NC(=O)C2CCNCC2)O" FY8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)NC(=O)C2CCNCC2)O" # 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 FY8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(5-chloranyl-2-oxidanyl-phenyl)piperidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FY8 "Create component" 2015-09-11 EBI FY8 "Initial release" 2015-12-16 RCSB #