data_PW3 # _chem_comp.id PW3 _chem_comp.name 4-acetyl-piperazin-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-10 _chem_comp.pdbx_modified_date 2015-03-13 _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 142.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PW3 _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 5AME _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 PW3 C01 C01 C 0 1 N N N -28.613 3.252 8.415 -2.250 1.608 -0.382 C01 PW3 1 PW3 C02 C02 C 0 1 N N N -28.348 3.089 6.927 -1.863 0.188 -0.059 C02 PW3 2 PW3 N03 N03 N 0 1 N N N -29.447 2.886 6.061 -0.610 -0.093 0.351 N03 PW3 3 PW3 C04 C04 C 0 1 N N N -30.772 2.819 6.612 -0.171 -1.480 0.580 C04 PW3 4 PW3 C05 C05 C 0 1 N N N -31.838 2.590 5.636 0.980 -1.782 -0.381 C05 PW3 5 PW3 N06 N06 N 0 1 N N N -31.685 3.422 4.449 1.956 -0.701 -0.373 N06 PW3 6 PW3 C07 C07 C 0 1 N N N -30.380 3.510 3.946 1.700 0.549 0.017 C07 PW3 7 PW3 C08 C08 C 0 1 N N N -29.295 2.704 4.713 0.376 0.973 0.583 C08 PW3 8 PW3 O09 O09 O 0 1 N N N -30.116 4.169 2.970 2.575 1.381 -0.095 O09 PW3 9 PW3 O10 O10 O 0 1 N N N -27.236 3.110 6.465 -2.679 -0.703 -0.169 O10 PW3 10 PW3 H01 H01 H 0 1 N N N -27.658 3.383 8.946 -1.423 2.275 -0.134 H01 PW3 11 PW3 H01A H01A H 0 0 N N N -29.248 4.135 8.580 -2.477 1.690 -1.444 H01A PW3 12 PW3 H01B H01B H 0 0 N N N -29.124 2.356 8.797 -3.128 1.887 0.200 H01B PW3 13 PW3 H04 H04 H 0 1 N N N -30.796 1.997 7.343 0.169 -1.593 1.609 H04 PW3 14 PW3 H04A H04A H 0 0 N N N -30.977 3.771 7.124 -0.999 -2.164 0.389 H04A PW3 15 PW3 H05 H05 H 0 1 N N N -31.819 1.533 5.333 1.467 -2.708 -0.078 H05 PW3 16 PW3 H05A H05A H 0 0 N N N -32.805 2.819 6.107 0.584 -1.899 -1.390 H05A PW3 17 PW3 HN06 HN06 H 0 0 N N N -32.456 3.896 4.024 2.857 -0.905 -0.670 HN06 PW3 18 PW3 H08 H08 H 0 1 N N N -28.297 3.053 4.408 0.046 1.888 0.092 H08 PW3 19 PW3 H08A H08A H 0 0 N N N -29.398 1.635 4.475 0.480 1.148 1.654 H08A PW3 20 # 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 PW3 C01 C02 SING N N 1 PW3 C02 N03 SING N N 2 PW3 C02 O10 DOUB N N 3 PW3 N03 C04 SING N N 4 PW3 N03 C08 SING N N 5 PW3 C04 C05 SING N N 6 PW3 C05 N06 SING N N 7 PW3 N06 C07 SING N N 8 PW3 C07 C08 SING N N 9 PW3 C07 O09 DOUB N N 10 PW3 C01 H01 SING N N 11 PW3 C01 H01A SING N N 12 PW3 C01 H01B SING N N 13 PW3 C04 H04 SING N N 14 PW3 C04 H04A SING N N 15 PW3 C05 H05 SING N N 16 PW3 C05 H05A SING N N 17 PW3 N06 HN06 SING N N 18 PW3 C08 H08 SING N N 19 PW3 C08 H08A SING N N 20 # 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 PW3 InChI InChI 1.03 "InChI=1S/C6H10N2O2/c1-5(9)8-3-2-7-6(10)4-8/h2-4H2,1H3,(H,7,10)" PW3 InChIKey InChI 1.03 ISNPMTVERREURB-UHFFFAOYSA-N PW3 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCNC(=O)C1" PW3 SMILES CACTVS 3.385 "CC(=O)N1CCNC(=O)C1" PW3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N1CCNC(=O)C1" PW3 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)N1CCNC(=O)C1" # 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 PW3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-ethanoylpiperazin-2-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PW3 "Create component" 2015-03-10 EBI PW3 "Initial release" 2015-03-18 RCSB #