data_YVR # _chem_comp.id YVR _chem_comp.name gamma-Valerolactone _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-03 _chem_comp.pdbx_modified_date 2017-04-28 _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 100.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YVR _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 5MG9 _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 YVR O6 O1 O 0 1 N N N 13.454 -0.643 2.808 2.147 0.671 -0.344 O6 YVR 1 YVR C5 C1 C 0 1 N N N 12.920 -1.646 2.364 1.110 0.179 0.031 C5 YVR 2 YVR O1 O2 O 0 1 N N N 11.501 -1.858 2.586 0.055 0.850 0.514 O1 YVR 3 YVR C4 C2 C 0 1 N N N 13.690 -2.928 2.213 0.780 -1.302 0.028 C4 YVR 4 YVR C3 C3 C 0 1 N N N 12.581 -3.969 2.291 -0.758 -1.316 -0.136 C3 YVR 5 YVR C2 C4 C 0 1 N N S 11.323 -3.262 2.795 -1.160 0.057 0.442 C2 YVR 6 YVR C7 C5 C 0 1 N N N 10.074 -3.761 2.083 -2.172 0.731 -0.486 C7 YVR 7 YVR H1 H1 H 0 1 N N N 14.418 -3.056 3.028 1.262 -1.799 -0.813 H1 YVR 8 YVR H2 H2 H 0 1 N N N 14.212 -2.970 1.245 1.071 -1.767 0.970 H2 YVR 9 YVR H3 H3 H 0 1 N N N 12.397 -4.398 1.295 -1.036 -1.394 -1.187 H3 YVR 10 YVR H4 H4 H 0 1 N N N 12.866 -4.771 2.988 -1.203 -2.124 0.445 H4 YVR 11 YVR H5 H5 H 0 1 N N N 11.217 -3.467 3.871 -1.588 -0.062 1.438 H5 YVR 12 YVR H6 H6 H 0 1 N N N 9.193 -3.230 2.472 -1.735 0.846 -1.478 H6 YVR 13 YVR H7 H7 H 0 1 N N N 10.168 -3.573 1.003 -3.070 0.116 -0.554 H7 YVR 14 YVR H8 H8 H 0 1 N N N 9.959 -4.841 2.259 -2.433 1.712 -0.088 H8 YVR 15 # 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 YVR C7 C2 SING N N 1 YVR C4 C3 SING N N 2 YVR C4 C5 SING N N 3 YVR C3 C2 SING N N 4 YVR C5 O1 SING N N 5 YVR C5 O6 DOUB N N 6 YVR O1 C2 SING N N 7 YVR C4 H1 SING N N 8 YVR C4 H2 SING N N 9 YVR C3 H3 SING N N 10 YVR C3 H4 SING N N 11 YVR C2 H5 SING N N 12 YVR C7 H6 SING N N 13 YVR C7 H7 SING N N 14 YVR C7 H8 SING N N 15 # 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 YVR InChI InChI 1.03 "InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1" YVR InChIKey InChI 1.03 GAEKPEKOJKCEMS-BYPYZUCNSA-N YVR SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCC(=O)O1" YVR SMILES CACTVS 3.385 "C[CH]1CCC(=O)O1" YVR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CCC(=O)O1" YVR SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCC(=O)O1" # 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 YVR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{S})-5-methyloxolan-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 YVR "Create component" 2016-12-03 EBI YVR "Initial release" 2017-05-03 RCSB #