data_HAU # _chem_comp.id HAU _chem_comp.name "1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-08 _chem_comp.pdbx_modified_date 2014-09-05 _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 261.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HAU _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 4BDI _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 HAU C C C 0 1 N N N -4.602 52.258 14.664 4.924 0.111 -0.580 C HAU 1 HAU O O O 0 1 N N N -5.031 53.217 15.289 5.555 -0.912 -0.747 O HAU 2 HAU C1 C1 C 0 1 N N N -3.127 52.003 14.574 5.373 1.389 -1.240 C1 HAU 3 HAU N1 N1 N 0 1 N N N -5.456 51.369 14.068 3.819 0.102 0.191 N1 HAU 4 HAU O1 O1 O 0 1 N N N -7.102 50.442 9.566 -0.715 -1.447 0.017 O1 HAU 5 HAU N2 N2 N 0 1 Y N N -11.113 49.190 9.829 -2.983 -0.772 -0.193 N2 HAU 6 HAU C3 C3 C 0 1 N N N -5.060 50.128 13.377 3.365 -1.138 0.836 C3 HAU 7 HAU N3 N3 N 0 1 N N N -8.987 49.626 10.580 -1.293 0.570 0.737 N3 HAU 8 HAU C4 C4 C 0 1 N N N -5.590 50.087 11.941 1.898 -1.378 0.465 C4 HAU 9 HAU C5 C5 C 0 1 N N N -7.121 50.229 11.968 1.074 -0.141 0.831 C5 HAU 10 HAU C6 C6 C 0 1 N N N -7.505 51.551 12.657 1.582 1.065 0.037 C6 HAU 11 HAU C7 C7 C 0 1 N N N -6.916 51.578 14.075 3.048 1.334 0.408 C7 HAU 12 HAU C8 C8 C 0 1 N N N -7.725 50.123 10.578 -0.375 -0.387 0.499 C8 HAU 13 HAU C9 C9 C 0 1 Y N N -9.832 49.399 9.480 -2.614 0.385 0.333 C9 HAU 14 HAU C10 C10 C 0 1 Y N N -9.404 49.353 8.138 -3.532 1.418 0.486 C10 HAU 15 HAU C11 C11 C 0 1 Y N N -10.355 49.099 7.165 -4.840 1.221 0.081 C11 HAU 16 HAU C12 C12 C 0 1 Y N N -11.686 48.898 7.500 -5.187 -0.007 -0.466 C12 HAU 17 HAU C13 C13 C 0 1 Y N N -11.995 48.944 8.850 -4.223 -0.989 -0.588 C13 HAU 18 HAU C14 C14 C 0 1 N N N -12.749 48.686 6.450 -6.600 -0.267 -0.921 C14 HAU 19 HAU H1 H1 H 0 1 N N N -2.585 52.781 15.131 4.905 1.476 -2.220 H1 HAU 20 HAU H1A H1A H 0 1 N N N -2.898 51.017 15.005 5.082 2.238 -0.621 H1A HAU 21 HAU H1B H1B H 0 1 N N N -2.815 52.023 13.519 6.457 1.377 -1.355 H1B HAU 22 HAU H3 H3 H 0 1 N N N -3.962 50.067 13.354 3.972 -1.974 0.488 H3 HAU 23 HAU H3A H3A H 0 1 N N N -5.463 49.267 13.931 3.457 -1.042 1.918 H3A HAU 24 HAU HN3 HN3 H 0 1 N N N -9.363 49.392 11.476 -1.034 1.388 1.190 HN3 HAU 25 HAU H4 H4 H 0 1 N N N -5.153 50.915 11.363 1.820 -1.564 -0.606 H4 HAU 26 HAU H4A H4A H 0 1 N N N -5.317 49.129 11.474 1.521 -2.242 1.013 H4A HAU 27 HAU H5 H5 H 0 1 N N N -7.523 49.405 12.576 1.173 0.058 1.898 H5 HAU 28 HAU H6 H6 H 0 1 N N N -7.105 52.396 12.078 1.506 0.856 -1.030 H6 HAU 29 HAU H6A H6A H 0 1 N N N -8.601 51.631 12.713 0.979 1.940 0.281 H6A HAU 30 HAU H7 H7 H 0 1 N N N -7.386 50.782 14.671 3.115 1.628 1.456 H7 HAU 31 HAU H7A H7A H 0 1 N N N -7.133 52.555 14.532 3.445 2.130 -0.222 H7A HAU 32 HAU H10 H10 H 0 1 N N N -8.368 49.511 7.877 -3.229 2.361 0.916 H10 HAU 33 HAU H11 H11 H 0 1 N N N -10.056 49.057 6.128 -5.576 2.005 0.188 H11 HAU 34 HAU H13 H13 H 0 1 N N N -13.022 48.769 9.134 -4.488 -1.946 -1.013 H13 HAU 35 HAU H14 H14 H 0 1 N N N -12.856 47.610 6.248 -6.703 0.020 -1.967 H14 HAU 36 HAU H14A H14A H 0 0 N N N -13.707 49.088 6.812 -6.827 -1.327 -0.811 H14A HAU 37 HAU H14B H14B H 0 0 N N N -12.459 49.206 5.525 -7.290 0.317 -0.313 H14B HAU 38 # 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 HAU C O DOUB N N 1 HAU C C1 SING N N 2 HAU C N1 SING N N 3 HAU N1 C3 SING N N 4 HAU N1 C7 SING N N 5 HAU O1 C8 DOUB N N 6 HAU N2 C9 DOUB Y N 7 HAU N2 C13 SING Y N 8 HAU C3 C4 SING N N 9 HAU N3 C8 SING N N 10 HAU N3 C9 SING N N 11 HAU C4 C5 SING N N 12 HAU C5 C6 SING N N 13 HAU C5 C8 SING N N 14 HAU C6 C7 SING N N 15 HAU C9 C10 SING Y N 16 HAU C10 C11 DOUB Y N 17 HAU C11 C12 SING Y N 18 HAU C12 C13 DOUB Y N 19 HAU C12 C14 SING N N 20 HAU C1 H1 SING N N 21 HAU C1 H1A SING N N 22 HAU C1 H1B SING N N 23 HAU C3 H3 SING N N 24 HAU C3 H3A SING N N 25 HAU N3 HN3 SING N N 26 HAU C4 H4 SING N N 27 HAU C4 H4A SING N N 28 HAU C5 H5 SING N N 29 HAU C6 H6 SING N N 30 HAU C6 H6A SING N N 31 HAU C7 H7 SING N N 32 HAU C7 H7A SING N N 33 HAU C10 H10 SING N N 34 HAU C11 H11 SING N N 35 HAU C13 H13 SING N N 36 HAU C14 H14 SING N N 37 HAU C14 H14A SING N N 38 HAU C14 H14B SING N N 39 # 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 HAU SMILES ACDLabs 12.01 "O=C(N2CCC(C(=O)Nc1ncc(cc1)C)CC2)C" HAU InChI InChI 1.03 "InChI=1S/C14H19N3O2/c1-10-3-4-13(15-9-10)16-14(19)12-5-7-17(8-6-12)11(2)18/h3-4,9,12H,5-8H2,1-2H3,(H,15,16,19)" HAU InChIKey InChI 1.03 LDNVJBRMIHEEJK-UHFFFAOYSA-N HAU SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCC(CC1)C(=O)Nc2ccc(C)cn2" HAU SMILES CACTVS 3.385 "CC(=O)N1CCC(CC1)C(=O)Nc2ccc(C)cn2" HAU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(nc1)NC(=O)C2CCN(CC2)C(=O)C" HAU SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(nc1)NC(=O)C2CCN(CC2)C(=O)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 HAU "SYSTEMATIC NAME" ACDLabs 12.01 "1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide" HAU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-ethanoyl-N-(5-methylpyridin-2-yl)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 HAU "Create component" 2012-10-08 EBI HAU "Initial release" 2013-06-26 RCSB HAU "Modify descriptor" 2014-09-05 RCSB #