data_1P3 # _chem_comp.id 1P3 _chem_comp.name "(3R)-1-ACETYL-3-METHYLPIPERIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 141.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1P3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1W8L _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 1P3 C2 C2 C 0 1 N N N 1.488 58.617 54.349 1.357 0.067 2.894 C2 1P3 1 1P3 C3 C3 C 0 1 N N R 2.420 57.455 54.574 0.472 0.361 1.682 C3 1P3 2 1P3 C20 C20 C 0 1 N N N 3.850 57.934 54.452 0.916 -0.508 0.501 C20 1P3 3 1P3 C4 C4 C 0 1 N N N 2.181 56.854 55.954 -0.985 0.044 2.025 C4 1P3 4 1P3 C5 C5 C 0 1 N N N 3.180 55.749 56.256 -1.876 0.369 0.824 C5 1P3 5 1P3 N1 N1 N 0 1 N N N 4.775 56.844 54.751 -0.023 -0.311 -0.610 N1 1P3 6 1P3 C6 C6 C 0 1 N N N 4.617 56.219 56.063 -1.459 -0.501 -0.365 C6 1P3 7 1P3 C7 C7 C 0 1 N N N 5.753 57.094 52.495 -0.551 0.237 -2.964 C7 1P3 8 1P3 C10 C10 C 0 1 N N N 5.707 56.440 53.873 0.424 0.038 -1.832 C10 1P3 9 1P3 O11 O11 O 0 1 N N N 6.498 55.532 54.101 1.612 0.192 -2.022 O11 1P3 10 1P3 H2C1 1H2C H 0 0 N N N 1.663 59.057 53.339 2.395 0.292 2.649 H2C1 1P3 11 1P3 H2C2 2H2C H 0 0 N N N 1.570 59.381 55.157 1.040 0.686 3.734 H2C2 1P3 12 1P3 H2C3 3H2C H 0 0 N N N 0.421 58.332 54.501 1.267 -0.984 3.164 H2C3 1P3 13 1P3 H3 H3 H 0 1 N N N 2.228 56.677 53.799 0.561 1.413 1.412 H3 1P3 14 1P3 H201 1H20 H 0 0 N N N 4.044 58.831 55.086 1.918 -0.217 0.189 H201 1P3 15 1P3 H202 2H20 H 0 0 N N N 4.053 58.390 53.455 0.913 -1.556 0.800 H202 1P3 16 1P3 H4C1 1H4C H 0 0 N N N 1.130 56.499 56.069 -1.078 -1.012 2.271 H4C1 1P3 17 1P3 H4C2 2H4C H 0 0 N N N 2.185 57.637 56.748 -1.295 0.645 2.880 H4C2 1P3 18 1P3 H5C1 1H5C H 0 0 N N N 2.968 54.834 55.655 -2.916 0.165 1.077 H5C1 1P3 19 1P3 H5C2 2H5C H 0 0 N N N 3.024 55.328 57.277 -1.764 1.421 0.561 H5C2 1P3 20 1P3 H6C1 1H6C H 0 0 N N N 5.349 55.393 56.221 -1.655 -1.548 -0.138 H6C1 1P3 21 1P3 H6C2 2H6C H 0 0 N N N 4.948 56.893 56.887 -2.023 -0.205 -1.250 H6C2 1P3 22 1P3 H7C1 1H7C H 0 0 N N N 6.527 56.758 51.766 -0.008 0.514 -3.867 H7C1 1P3 23 1P3 H7C2 2H7C H 0 0 N N N 5.834 58.199 52.623 -1.098 -0.688 -3.139 H7C2 1P3 24 1P3 H7C3 3H7C H 0 0 N N N 4.748 57.004 52.020 -1.252 1.030 -2.703 H7C3 1P3 25 # 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 1P3 C2 C3 SING N N 1 1P3 C2 H2C1 SING N N 2 1P3 C2 H2C2 SING N N 3 1P3 C2 H2C3 SING N N 4 1P3 C3 C20 SING N N 5 1P3 C3 C4 SING N N 6 1P3 C3 H3 SING N N 7 1P3 C20 N1 SING N N 8 1P3 C20 H201 SING N N 9 1P3 C20 H202 SING N N 10 1P3 C4 C5 SING N N 11 1P3 C4 H4C1 SING N N 12 1P3 C4 H4C2 SING N N 13 1P3 C5 C6 SING N N 14 1P3 C5 H5C1 SING N N 15 1P3 C5 H5C2 SING N N 16 1P3 N1 C6 SING N N 17 1P3 N1 C10 SING N N 18 1P3 C6 H6C1 SING N N 19 1P3 C6 H6C2 SING N N 20 1P3 C7 C10 SING N N 21 1P3 C7 H7C1 SING N N 22 1P3 C7 H7C2 SING N N 23 1P3 C7 H7C3 SING N N 24 1P3 C10 O11 DOUB N N 25 # 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 1P3 SMILES ACDLabs 10.04 "O=C(N1CCCC(C)C1)C" 1P3 SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1CCCN(C1)C(C)=O" 1P3 SMILES CACTVS 3.341 "C[CH]1CCCN(C1)C(C)=O" 1P3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1CCCN(C1)C(=O)C" 1P3 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CCCN(C1)C(=O)C" 1P3 InChI InChI 1.03 "InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1" 1P3 InChIKey InChI 1.03 XKFPNHDGLSYZRC-SSDOTTSWSA-N # 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 1P3 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-1-acetyl-3-methylpiperidine" 1P3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(3R)-3-methylpiperidin-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 1P3 "Create component" 2004-09-23 EBI 1P3 "Modify descriptor" 2011-06-04 RCSB #