data_V1L # _chem_comp.id V1L _chem_comp.name piperidin-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms valerolactam _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-17 _chem_comp.pdbx_modified_date 2021-03-01 _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 99.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V1L _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 5OHB _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 V1L O05 O1 O 0 1 N N N 21.491 16.064 -7.507 -2.216 -0.016 -0.035 O05 V1L 1 V1L C04 C1 C 0 1 N N N 22.533 16.697 -7.594 -1.003 0.004 -0.025 C04 V1L 2 V1L C06 C2 C 0 1 N N N 22.704 17.946 -6.791 -0.313 1.335 -0.112 C06 V1L 3 V1L C07 C3 C 0 1 N N N 23.895 18.814 -7.152 1.141 1.198 0.347 C07 V1L 4 V1L C08 C4 C 0 1 N N N 25.097 18.040 -7.589 1.766 -0.002 -0.375 C08 V1L 5 V1L C02 C5 C 0 1 N N N 24.886 16.868 -8.513 1.097 -1.280 0.130 C02 V1L 6 V1L N03 N1 N 0 1 N N N 23.565 16.266 -8.392 -0.354 -1.158 0.067 N03 V1L 7 V1L H1 H1 H 0 1 N N N 21.795 18.553 -6.916 -0.336 1.688 -1.143 H1 V1L 8 V1L H2 H2 H 0 1 N N N 22.808 17.655 -5.735 -0.827 2.052 0.528 H2 V1L 9 V1L H3 H3 H 0 1 N N N 24.169 19.411 -6.270 1.692 2.105 0.096 H3 V1L 10 V1L H4 H4 H 0 1 N N N 23.599 19.486 -7.971 1.172 1.036 1.424 H4 V1L 11 V1L H5 H5 H 0 1 N N N 25.587 17.657 -6.682 1.607 0.095 -1.449 H5 V1L 12 V1L H6 H6 H 0 1 N N N 25.771 18.743 -8.101 2.835 -0.038 -0.165 H6 V1L 13 V1L H7 H7 H 0 1 N N N 25.641 16.102 -8.282 1.413 -2.126 -0.480 H7 V1L 14 V1L H8 H8 H 0 1 N N N 25.018 17.213 -9.549 1.399 -1.452 1.163 H8 V1L 15 V1L H9 H9 H 0 1 N N N 23.391 15.453 -8.948 -0.881 -1.972 0.086 H9 V1L 16 # # 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 V1L C02 N03 SING N N 1 V1L C02 C08 SING N N 2 V1L N03 C04 SING N N 3 V1L C04 O05 DOUB N N 4 V1L C04 C06 SING N N 5 V1L C08 C07 SING N N 6 V1L C07 C06 SING N N 7 V1L C06 H1 SING N N 8 V1L C06 H2 SING N N 9 V1L C07 H3 SING N N 10 V1L C07 H4 SING N N 11 V1L C08 H5 SING N N 12 V1L C08 H6 SING N N 13 V1L C02 H7 SING N N 14 V1L C02 H8 SING N N 15 V1L N03 H9 SING N N 16 # # 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 V1L InChI InChI 1.03 "InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)" V1L InChIKey InChI 1.03 XUWHAWMETYGRKB-UHFFFAOYSA-N V1L SMILES_CANONICAL CACTVS 3.385 O=C1CCCCN1 V1L SMILES CACTVS 3.385 O=C1CCCCN1 V1L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCNC(=O)C1" V1L SMILES "OpenEye OEToolkits" 2.0.6 "C1CCNC(=O)C1" # _pdbx_chem_comp_identifier.comp_id V1L _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier piperidin-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 V1L "Create component" 2017-07-17 EBI V1L "Initial release" 2018-10-10 RCSB V1L "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id V1L _pdbx_chem_comp_synonyms.name valerolactam _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##