data_OWA # _chem_comp.id OWA _chem_comp.name "methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-11 _chem_comp.pdbx_modified_date 2019-11-22 _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 171.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OWA _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 6PRT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 OWA C02 C1 C 0 1 N N N -14.331 4.781 0.057 -2.167 0.816 -0.158 C02 OWA 1 OWA C04 C2 C 0 1 N N N -12.866 3.273 1.446 -3.966 -0.874 0.129 C04 OWA 2 OWA C05 C3 C 0 1 N N N -12.233 5.689 0.641 -1.420 -1.367 0.104 C05 OWA 3 OWA C06 C4 C 0 1 N N R -12.823 6.601 -0.489 -0.195 -0.467 0.381 C06 OWA 4 OWA C07 C5 C 0 1 N N N -12.027 6.453 -1.831 1.044 -0.990 -0.349 C07 OWA 5 OWA C08 C6 C 0 1 N N N -10.709 7.157 -1.833 2.242 -0.162 0.041 C08 OWA 6 OWA C10 C7 C 0 1 N N N -8.337 7.189 -0.997 4.557 0.398 -0.059 C10 OWA 7 OWA C12 C8 C 0 1 N N N -14.257 6.169 -0.506 -0.657 0.885 -0.211 C12 OWA 8 OWA N03 N1 N 0 1 N N N -13.129 4.508 0.734 -2.566 -0.454 0.024 N03 OWA 9 OWA O01 O1 O 0 1 N N N -15.266 4.016 -0.006 -2.910 1.770 -0.259 O01 OWA 10 OWA O09 O2 O 0 1 N N N -9.645 6.452 -1.281 3.448 -0.441 -0.479 O09 OWA 11 OWA O11 O3 O 0 1 N N N -10.499 8.260 -2.258 2.118 0.751 0.822 O11 OWA 12 OWA H042 H1 H 0 0 N N N -11.858 3.310 1.886 -4.615 -0.003 0.038 H042 OWA 13 OWA H041 H2 H 0 0 N N N -13.611 3.145 2.246 -4.194 -1.582 -0.668 H041 OWA 14 OWA H043 H3 H 0 0 N N N -12.930 2.426 0.747 -4.131 -1.350 1.096 H043 OWA 15 OWA H051 H4 H 0 0 N N N -11.212 5.373 0.381 -1.293 -1.896 -0.841 H051 OWA 16 OWA H052 H5 H 0 0 N N N -12.217 6.231 1.598 -1.559 -2.078 0.918 H052 OWA 17 OWA H061 H6 H 0 0 N N N -12.761 7.649 -0.160 -0.008 -0.381 1.451 H061 OWA 18 OWA H072 H7 H 0 0 N N N -12.641 6.865 -2.645 1.217 -2.030 -0.073 H072 OWA 19 OWA H071 H8 H 0 0 N N N -11.848 5.383 -2.012 0.889 -0.920 -1.425 H071 OWA 20 OWA H102 H9 H 0 0 N N N -7.607 6.488 -0.565 4.352 1.433 -0.331 H102 OWA 21 OWA H103 H10 H 0 0 N N N -7.938 7.602 -1.935 4.680 0.323 1.021 H103 OWA 22 OWA H101 H11 H 0 0 N N N -8.524 8.008 -0.286 5.470 0.066 -0.553 H101 OWA 23 OWA H121 H12 H 0 0 N N N -14.860 6.853 0.109 -0.316 0.987 -1.241 H121 OWA 24 OWA H122 H13 H 0 0 N N N -14.636 6.173 -1.539 -0.291 1.712 0.397 H122 OWA 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 OWA O11 C08 DOUB N N 1 OWA C08 C07 SING N N 2 OWA C08 O09 SING N N 3 OWA C07 C06 SING N N 4 OWA O09 C10 SING N N 5 OWA C12 C06 SING N N 6 OWA C12 C02 SING N N 7 OWA C06 C05 SING N N 8 OWA O01 C02 DOUB N N 9 OWA C02 N03 SING N N 10 OWA C05 N03 SING N N 11 OWA N03 C04 SING N N 12 OWA C04 H042 SING N N 13 OWA C04 H041 SING N N 14 OWA C04 H043 SING N N 15 OWA C05 H051 SING N N 16 OWA C05 H052 SING N N 17 OWA C06 H061 SING N N 18 OWA C07 H072 SING N N 19 OWA C07 H071 SING N N 20 OWA C10 H102 SING N N 21 OWA C10 H103 SING N N 22 OWA C10 H101 SING N N 23 OWA C12 H121 SING N N 24 OWA C12 H122 SING 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 OWA SMILES ACDLabs 12.01 "C1(N(C)CC(CC(OC)=O)C1)=O" OWA InChI InChI 1.03 "InChI=1S/C8H13NO3/c1-9-5-6(3-7(9)10)4-8(11)12-2/h6H,3-5H2,1-2H3/t6-/m1/s1" OWA InChIKey InChI 1.03 CYBLSPQZUAXOJS-ZCFIWIBFSA-N OWA SMILES_CANONICAL CACTVS 3.385 "COC(=O)C[C@@H]1CN(C)C(=O)C1" OWA SMILES CACTVS 3.385 "COC(=O)C[CH]1CN(C)C(=O)C1" OWA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C[C@H](CC1=O)CC(=O)OC" OWA SMILES "OpenEye OEToolkits" 2.0.7 "CN1CC(CC1=O)CC(=O)OC" # # 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 OWA "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate" OWA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl 2-[(3~{R})-1-methyl-5-oxidanylidene-pyrrolidin-3-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 OWA "Create component" 2019-07-11 RCSB OWA "Initial release" 2019-11-27 RCSB ##