data_O3A # _chem_comp.id O3A _chem_comp.name "(3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-06 _chem_comp.pdbx_modified_date 2019-08-16 _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 204.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O3A _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 5QST _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 O3A N1 N1 N 0 1 N N N -97.725 -40.881 -89.717 0.342 0.425 -0.554 N1 O3A 1 O3A C4 C1 C 0 1 N N N -97.186 -44.189 -87.862 -2.971 -1.295 0.079 C4 O3A 2 O3A C5 C2 C 0 1 N N N -95.688 -44.389 -87.670 -4.311 -0.577 0.342 C5 O3A 3 O3A C6 C3 C 0 1 N N N -96.245 -42.191 -87.074 -2.552 1.051 0.392 C6 O3A 4 O3A C7 C4 C 0 1 Y N N -96.917 -39.711 -89.826 1.678 0.206 -0.200 C7 O3A 5 O3A C8 C5 C 0 1 Y N N -96.050 -39.544 -90.916 2.363 -0.888 -0.714 C8 O3A 6 O3A C10 C6 C 0 1 Y N N -95.278 -37.465 -90.007 4.319 -0.228 0.500 C10 O3A 7 O3A C1 C7 C 0 1 N N N -99.191 -40.681 -89.816 -0.023 1.603 -1.346 C1 O3A 8 O3A C11 C8 C 0 1 Y N N -96.114 -37.616 -88.924 3.641 0.865 1.008 C11 O3A 9 O3A C12 C9 C 0 1 Y N N -96.925 -38.732 -88.817 2.323 1.084 0.660 C12 O3A 10 O3A C2 C10 C 0 1 N N N -97.209 -42.125 -89.459 -0.609 -0.450 -0.171 C2 O3A 11 O3A C3 C11 C 0 1 N N S -97.341 -42.665 -88.025 -2.061 -0.154 -0.448 C3 O3A 12 O3A C9 C12 C 0 1 Y N N -95.248 -38.420 -90.999 3.681 -1.102 -0.362 C9 O3A 13 O3A N2 N2 N 0 1 N N N -95.112 -43.073 -87.368 -4.012 0.857 0.514 N2 O3A 14 O3A O1 O1 O 0 1 N N N -96.558 -42.703 -90.317 -0.297 -1.475 0.396 O1 O3A 15 O3A H1 H1 H 0 1 N N N -97.744 -44.547 -86.984 -2.569 -1.713 1.002 H1 O3A 16 O3A H2 H2 H 0 1 N N N -97.539 -44.716 -88.761 -3.092 -2.073 -0.674 H2 O3A 17 O3A H3 H3 H 0 1 N N N -95.504 -45.082 -86.836 -4.980 -0.717 -0.507 H3 O3A 18 O3A H4 H4 H 0 1 N N N -95.241 -44.795 -88.589 -4.771 -0.971 1.248 H4 O3A 19 O3A H5 H5 H 0 1 N N N -95.984 -41.141 -87.271 -2.085 1.042 1.377 H5 O3A 20 O3A H6 H6 H 0 1 N N N -96.563 -42.299 -86.027 -2.333 1.987 -0.122 H6 O3A 21 O3A H7 H7 H 0 1 N N N -96.009 -40.294 -91.692 1.865 -1.571 -1.386 H7 O3A 22 O3A H8 H8 H 0 1 N N N -94.643 -36.594 -90.079 5.350 -0.397 0.772 H8 O3A 23 O3A H9 H9 H 0 1 N N N -99.701 -41.650 -89.718 -0.258 2.431 -0.678 H9 O3A 24 O3A H10 H10 H 0 1 N N N -99.524 -40.008 -89.012 0.813 1.881 -1.989 H10 O3A 25 O3A H11 H11 H 0 1 N N N -99.435 -40.236 -90.792 -0.893 1.372 -1.960 H11 O3A 26 O3A H12 H12 H 0 1 N N N -96.137 -36.859 -88.154 4.143 1.547 1.677 H12 O3A 27 O3A H13 H13 H 0 1 N N N -97.566 -38.851 -87.956 1.794 1.938 1.057 H13 O3A 28 O3A H14 H14 H 0 1 N N N -98.319 -42.364 -87.621 -2.226 0.018 -1.512 H14 O3A 29 O3A H15 H15 H 0 1 N N N -94.593 -38.290 -91.848 4.214 -1.952 -0.761 H15 O3A 30 O3A H16 H16 H 0 1 N N N -94.505 -43.134 -86.576 -4.509 1.413 -0.166 H16 O3A 31 # # 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 O3A C9 C8 DOUB Y N 1 O3A C9 C10 SING Y N 2 O3A C8 C7 SING Y N 3 O3A O1 C2 DOUB N N 4 O3A C10 C11 DOUB Y N 5 O3A C7 N1 SING N N 6 O3A C7 C12 DOUB Y N 7 O3A C1 N1 SING N N 8 O3A N1 C2 SING N N 9 O3A C2 C3 SING N N 10 O3A C11 C12 SING Y N 11 O3A C3 C4 SING N N 12 O3A C3 C6 SING N N 13 O3A C4 C5 SING N N 14 O3A C5 N2 SING N N 15 O3A N2 C6 SING N N 16 O3A C4 H1 SING N N 17 O3A C4 H2 SING N N 18 O3A C5 H3 SING N N 19 O3A C5 H4 SING N N 20 O3A C6 H5 SING N N 21 O3A C6 H6 SING N N 22 O3A C8 H7 SING N N 23 O3A C10 H8 SING N N 24 O3A C1 H9 SING N N 25 O3A C1 H10 SING N N 26 O3A C1 H11 SING N N 27 O3A C11 H12 SING N N 28 O3A C12 H13 SING N N 29 O3A C3 H14 SING N N 30 O3A C9 H15 SING N N 31 O3A N2 H16 SING N N 32 # # 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 O3A SMILES ACDLabs 12.01 "N(C(C1CCNC1)=O)(c2ccccc2)C" O3A InChI InChI 1.03 "InChI=1S/C12H16N2O/c1-14(11-5-3-2-4-6-11)12(15)10-7-8-13-9-10/h2-6,10,13H,7-9H2,1H3/t10-/m0/s1" O3A InChIKey InChI 1.03 VZIWWLIHHFDZEO-JTQLQIEISA-N O3A SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)[C@H]1CCNC1)c2ccccc2" O3A SMILES CACTVS 3.385 "CN(C(=O)[CH]1CCNC1)c2ccccc2" O3A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(c1ccccc1)C(=O)[C@H]2CCNC2" O3A SMILES "OpenEye OEToolkits" 2.0.6 "CN(c1ccccc1)C(=O)C2CCNC2" # # 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 O3A "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide" O3A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-~{N}-methyl-~{N}-phenyl-pyrrolidine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O3A "Create component" 2019-06-06 RCSB O3A "Initial release" 2019-08-21 RCSB ##