data_E1P # _chem_comp.id E1P _chem_comp.name "ETHYL OXO(PIPERIDIN-1-YL)ACETATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-24 _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 185.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E1P _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 1W8M _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 E1P C3 C3 C 0 1 N N N 5.900 58.891 51.307 -1.134 -0.490 -1.401 C3 E1P 1 E1P C2 C2 C 0 1 N N N 6.618 58.153 50.167 -1.544 0.531 -2.465 C2 E1P 2 E1P C1 C1 C 0 1 N N N 5.808 56.957 49.662 -0.676 0.340 -3.711 C1 E1P 3 E1P C5 C5 C 0 1 N N N 5.416 55.992 50.778 0.792 0.578 -3.353 C5 E1P 4 E1P C4 C4 C 0 1 N N N 4.737 56.719 51.924 1.227 -0.438 -2.299 C4 E1P 5 E1P N1 N1 N 0 1 N N N 5.571 57.875 52.333 0.308 -0.365 -1.156 N1 E1P 6 E1P C6 C6 C 0 1 N N N 6.007 57.971 53.580 0.779 -0.182 0.093 C6 E1P 7 E1P O2 O2 O 0 1 N N N 6.721 58.883 54.007 1.966 -0.003 0.274 O2 E1P 8 E1P C7 C7 C 0 1 N N N 5.606 56.839 54.500 -0.159 -0.199 1.255 C7 E1P 9 E1P O3 O3 O 0 1 N N N 6.306 55.841 54.547 -1.323 -0.494 1.090 O3 E1P 10 E1P O4 O4 O 0 1 N N N 4.484 57.039 55.240 0.287 0.113 2.485 O4 E1P 11 E1P C8 C8 C 0 1 N N N 4.171 56.054 56.245 -0.625 0.097 3.615 C8 E1P 12 E1P C9 C9 C 0 1 N N N 2.771 56.286 56.814 0.130 0.488 4.886 C9 E1P 13 E1P H3C1 1H3C H 0 0 N N N 5.013 59.473 50.964 -1.359 -1.496 -1.755 H3C1 E1P 14 E1P H3C2 2H3C H 0 0 N N N 6.484 59.751 51.711 -1.680 -0.295 -0.478 H3C2 E1P 15 E1P H2C1 1H2C H 0 0 N N N 7.648 57.848 50.467 -2.592 0.385 -2.726 H2C1 E1P 16 E1P H2C2 2H2C H 0 0 N N N 6.877 58.848 49.334 -1.403 1.539 -2.075 H2C2 E1P 17 E1P H1C1 1H1C H 0 0 N N N 6.350 56.424 48.846 -0.799 -0.675 -4.087 H1C1 E1P 18 E1P H1C2 2H1C H 0 0 N N N 4.910 57.295 49.093 -0.982 1.050 -4.480 H1C2 E1P 19 E1P H5C1 1H5C H 0 0 N N N 6.291 55.399 51.132 1.407 0.464 -4.246 H5C1 E1P 20 E1P H5C2 2H5C H 0 0 N N N 4.786 55.156 50.393 0.910 1.585 -2.955 H5C2 E1P 21 E1P H4C1 1H4C H 0 0 N N N 3.692 57.019 51.675 2.241 -0.210 -1.970 H4C1 E1P 22 E1P H4C2 2H4C H 0 0 N N N 4.507 56.040 52.778 1.196 -1.441 -2.724 H4C2 E1P 23 E1P H8C1 1H8C H 0 0 N N N 4.943 56.024 57.049 -1.040 -0.903 3.732 H8C1 E1P 24 E1P H8C2 2H8C H 0 0 N N N 4.292 55.016 55.857 -1.433 0.807 3.439 H8C2 E1P 25 E1P H9C1 1H9C H 0 0 N N N 2.529 55.524 57.591 -0.554 0.475 5.734 H9C1 E1P 26 E1P H9C2 2H9C H 0 0 N N N 1.999 56.316 56.011 0.938 -0.222 5.062 H9C2 E1P 27 E1P H9C3 3H9C H 0 0 N N N 2.650 57.324 57.202 0.545 1.489 4.769 H9C3 E1P 28 # 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 E1P C3 C2 SING N N 1 E1P C3 N1 SING N N 2 E1P C3 H3C1 SING N N 3 E1P C3 H3C2 SING N N 4 E1P C2 C1 SING N N 5 E1P C2 H2C1 SING N N 6 E1P C2 H2C2 SING N N 7 E1P C1 C5 SING N N 8 E1P C1 H1C1 SING N N 9 E1P C1 H1C2 SING N N 10 E1P C5 C4 SING N N 11 E1P C5 H5C1 SING N N 12 E1P C5 H5C2 SING N N 13 E1P C4 N1 SING N N 14 E1P C4 H4C1 SING N N 15 E1P C4 H4C2 SING N N 16 E1P N1 C6 SING N N 17 E1P C6 O2 DOUB N N 18 E1P C6 C7 SING N N 19 E1P C7 O3 DOUB N N 20 E1P C7 O4 SING N N 21 E1P O4 C8 SING N N 22 E1P C8 C9 SING N N 23 E1P C8 H8C1 SING N N 24 E1P C8 H8C2 SING N N 25 E1P C9 H9C1 SING N N 26 E1P C9 H9C2 SING N N 27 E1P C9 H9C3 SING N N 28 # 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 E1P SMILES ACDLabs 10.04 "O=C(C(=O)OCC)N1CCCCC1" E1P SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)C(=O)N1CCCCC1" E1P SMILES CACTVS 3.341 "CCOC(=O)C(=O)N1CCCCC1" E1P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)C(=O)N1CCCCC1" E1P SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)C(=O)N1CCCCC1" E1P InChI InChI 1.03 "InChI=1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3" E1P InChIKey InChI 1.03 ASBDXHCMVYVJQQ-UHFFFAOYSA-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 E1P "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl oxo(piperidin-1-yl)acetate" E1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 2-oxo-2-piperidin-1-yl-ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E1P "Create component" 2004-09-24 EBI E1P "Modify descriptor" 2011-06-04 RCSB #