data_47K # _chem_comp.id 47K _chem_comp.name "2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H23 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-12 _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 265.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47K _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4Y4C _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 47K C4 C1 C 0 1 N N N 43.447 5.670 64.304 3.965 1.512 -0.030 C4 47K 1 47K C5 C2 C 0 1 N N N 44.002 4.740 63.232 5.160 0.716 -0.559 C5 47K 2 47K C6 C3 C 0 1 N N N 44.016 6.910 66.370 1.567 1.448 0.300 C6 47K 3 47K N1 N1 N 0 1 N N N 42.770 8.881 66.665 -0.888 1.146 0.275 N1 47K 4 47K C7 C4 C 0 1 N N N 43.669 8.306 65.869 0.331 0.635 0.012 C7 47K 5 47K C8 C5 C 0 1 Y N N 42.305 10.159 66.394 -2.025 0.397 0.010 C8 47K 6 47K N2 N2 N 0 1 Y N N 42.362 12.292 65.753 -3.212 -1.230 -0.618 N2 47K 7 47K C9 C6 C 0 1 Y N N 41.081 10.685 66.613 -3.321 0.774 0.220 C9 47K 8 47K C10 C7 C 0 1 Y N N 41.177 12.021 66.197 -4.071 -0.338 -0.212 C10 47K 9 47K C11 C8 C 0 1 N N N 40.087 13.045 66.244 -5.572 -0.472 -0.201 C11 47K 10 47K C12 C9 C 0 1 N N N 38.977 12.600 65.314 -6.207 0.885 -0.510 C12 47K 11 47K O O1 O 0 1 N N N 44.267 8.676 64.839 0.434 -0.480 -0.455 O 47K 12 47K N N3 N 0 1 N N N 44.528 6.029 65.275 2.760 0.674 -0.071 N 47K 13 47K C1 C10 C 0 1 N N N 44.313 3.368 63.804 5.356 -0.535 0.302 C1 47K 14 47K O1 O2 O 0 1 Y N N 43.120 11.094 65.863 -2.073 -0.840 -0.508 O1 47K 15 47K H1 H1 H 0 1 N N N 43.064 6.586 63.830 4.159 1.818 0.998 H1 47K 16 47K H2 H2 H 0 1 N N N 42.630 5.164 64.839 3.814 2.395 -0.650 H2 47K 17 47K H3 H3 H 0 1 N N N 44.925 5.176 62.822 4.972 0.421 -1.592 H3 47K 18 47K H5 H5 H 0 1 N N N 43.112 6.453 66.800 1.538 2.370 -0.280 H5 47K 19 47K H6 H6 H 0 1 N N N 44.789 6.995 67.148 1.605 1.688 1.362 H6 47K 20 47K H7 H7 H 0 1 N N N 42.427 8.388 67.464 -0.970 2.037 0.648 H7 47K 21 47K H8 H8 H 0 1 N N N 40.215 10.185 67.021 -3.686 1.707 0.623 H8 47K 22 47K H9 H9 H 0 1 N N N 40.502 13.971 65.818 -5.878 -1.196 -0.956 H9 47K 23 47K H11 H11 H 0 1 N N N 38.163 13.340 65.333 -5.880 1.225 -1.492 H11 47K 24 47K H12 H12 H 0 1 N N N 39.369 12.513 64.290 -7.293 0.788 -0.502 H12 47K 25 47K H13 H13 H 0 1 N N N 38.592 11.624 65.643 -5.902 1.609 0.245 H13 47K 26 47K H17 H17 H 0 1 N N N 45.346 2.995 63.751 5.582 -0.240 1.327 H17 47K 27 47K C2 C11 C 0 1 N N N ? ? ? -6.032 -0.949 1.178 C2 47K 28 47K C3 C12 C 0 1 N N N ? ? ? 2.906 -0.509 0.787 C3 47K 29 47K C13 C13 C 0 1 N N N ? ? ? 4.070 -1.366 0.282 C13 47K 30 47K H10 H10 H 0 1 N N N ? ? ? -5.726 -0.225 1.933 H10 47K 31 47K H14 H14 H 0 1 N N N ? ? ? -7.117 -1.046 1.186 H14 47K 32 47K H15 H15 H 0 1 N N N ? ? ? -5.579 -1.916 1.398 H15 47K 33 47K H19 H19 H 0 1 N N N ? ? ? 3.106 -0.193 1.811 H19 47K 34 47K H20 H20 H 0 1 N N N ? ? ? 1.987 -1.094 0.760 H20 47K 35 47K H4 H4 H 0 1 N N N 43.258 4.634 62.429 6.057 1.333 -0.514 H4 47K 36 47K H21 H21 H 0 1 N N N ? ? ? 3.865 -1.694 -0.738 H21 47K 37 47K C15 C15 C 0 1 N N N ? ? ? 6.512 -1.366 -0.258 C15 47K 38 47K H16 H16 H 0 1 N N N ? ? ? 4.188 -2.236 0.928 H16 47K 39 47K H18 H18 H 0 1 N N N ? ? ? 7.425 -0.771 -0.247 H18 47K 40 47K H22 H22 H 0 1 N N N ? ? ? 6.651 -2.256 0.356 H22 47K 41 47K H23 H23 H 0 1 N N N ? ? ? 6.284 -1.662 -1.281 H23 47K 42 # 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 47K C5 C1 SING N N 1 47K C5 C4 SING N N 2 47K C4 N SING N N 3 47K O C7 DOUB N N 4 47K N C6 SING N N 5 47K C12 C11 SING N N 6 47K N2 O1 SING Y N 7 47K N2 C10 DOUB Y N 8 47K O1 C8 SING Y N 9 47K C7 C6 SING N N 10 47K C7 N1 SING N N 11 47K C10 C11 SING N N 12 47K C10 C9 SING Y N 13 47K C8 C9 DOUB Y N 14 47K C8 N1 SING N N 15 47K C4 H1 SING N N 16 47K C4 H2 SING N N 17 47K C5 H3 SING N N 18 47K C6 H5 SING N N 19 47K C6 H6 SING N N 20 47K N1 H7 SING N N 21 47K C9 H8 SING N N 22 47K C11 H9 SING N N 23 47K C12 H11 SING N N 24 47K C12 H12 SING N N 25 47K C12 H13 SING N N 26 47K C1 H17 SING N N 27 47K C11 C2 SING N N 28 47K N C3 SING N N 29 47K C3 C13 SING N N 30 47K C2 H10 SING N N 31 47K C2 H14 SING N N 32 47K C2 H15 SING N N 33 47K C3 H19 SING N N 34 47K C3 H20 SING N N 35 47K C5 H4 SING N N 36 47K C13 H21 SING N N 37 47K C1 C13 SING N N 38 47K C1 C15 SING N N 39 47K C13 H16 SING N N 40 47K C15 H18 SING N N 41 47K C15 H22 SING N N 42 47K C15 H23 SING N N 43 # 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 47K SMILES ACDLabs 12.01 "O=C(Nc1onc(c1)C(C)C)CN2CCC(C)CC2" 47K InChI InChI 1.03 "InChI=1S/C14H23N3O2/c1-10(2)12-8-14(19-16-12)15-13(18)9-17-6-4-11(3)5-7-17/h8,10-11H,4-7,9H2,1-3H3,(H,15,18)" 47K InChIKey InChI 1.03 RUCYUQYOHAXRGD-UHFFFAOYSA-N 47K SMILES_CANONICAL CACTVS 3.385 "CC1CCN(CC1)CC(=O)Nc2onc(c2)C(C)C" 47K SMILES CACTVS 3.385 "CC1CCN(CC1)CC(=O)Nc2onc(c2)C(C)C" 47K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1CCN(CC1)CC(=O)Nc2cc(no2)C(C)C" 47K SMILES "OpenEye OEToolkits" 1.9.2 "CC1CCN(CC1)CC(=O)Nc2cc(no2)C(C)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 47K "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide" 47K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-methylpiperidin-1-yl)-N-(3-propan-2-yl-1,2-oxazol-5-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 47K "Create component" 2015-02-11 EBI 47K "Initial release" 2016-02-17 RCSB #