data_SZ8 # _chem_comp.id SZ8 _chem_comp.name "methyl (4R)-4-amino-1-methyl-L-prolinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-07 _chem_comp.pdbx_modified_date 2011-08-19 _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 158.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SZ8 _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 3RXK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 SZ8 C1 C1 C 0 1 N N R -1.918 -13.692 17.089 -2.185 -0.707 -0.482 C1 SZ8 1 SZ8 N1 N1 N 0 1 N N N -1.646 -12.960 18.264 -3.197 -1.401 0.326 N1 SZ8 2 SZ8 O1 O1 O 0 1 N N N -3.593 -17.498 16.430 2.331 -0.756 0.610 O1 SZ8 3 SZ8 C2 C2 C 0 1 N N N -0.948 -13.618 15.952 -2.153 0.795 -0.127 C2 SZ8 4 SZ8 N2 N2 N 0 1 N N N -1.196 -14.806 15.179 -0.716 1.166 -0.198 N2 SZ8 5 SZ8 O2 O2 O 0 1 N N N -2.575 -17.323 14.447 1.760 0.589 -1.048 O2 SZ8 6 SZ8 C3 C3 C 0 1 N N N -0.765 -15.053 13.807 -0.449 2.388 0.572 C3 SZ8 7 SZ8 C4 C4 C 0 1 N N S -1.954 -15.720 15.980 -0.009 -0.000 0.393 C4 SZ8 8 SZ8 C5 C5 C 0 1 N N N -2.718 -16.879 15.514 1.425 -0.034 -0.068 C5 SZ8 9 SZ8 C6 C6 C 0 1 N N N -4.480 -18.455 15.881 3.694 -0.742 0.108 C6 SZ8 10 SZ8 C7 C7 C 0 1 N N N -2.448 -15.086 17.238 -0.775 -1.230 -0.140 C7 SZ8 11 SZ8 H1 H1 H 0 1 N N N -2.768 -13.061 16.788 -2.393 -0.841 -1.544 H1 SZ8 12 SZ8 HN1 HN1 H 0 1 N N N -2.379 -13.109 18.927 -4.119 -1.033 0.145 HN1 SZ8 13 SZ8 HN1A HN1A H 0 0 N N N -0.777 -13.266 18.653 -3.167 -2.396 0.167 HN1A SZ8 14 SZ8 H2 H2 H 0 1 N N N -1.114 -12.713 15.349 -2.729 1.370 -0.852 H2 SZ8 15 SZ8 H2A H2A H 0 1 N N N 0.089 -13.594 16.318 -2.538 0.956 0.880 H2A SZ8 16 SZ8 H3 H3 H 0 1 N N N -1.105 -16.050 13.489 -0.715 2.225 1.616 H3 SZ8 17 SZ8 H3A H3A H 0 1 N N N -1.198 -14.290 13.144 0.610 2.638 0.502 H3A SZ8 18 SZ8 H3B H3B H 0 1 N N N 0.333 -15.006 13.754 -1.043 3.208 0.169 H3B SZ8 19 SZ8 H4 H4 H 0 1 N N N -1.114 -16.425 16.070 -0.057 0.038 1.481 H4 SZ8 20 SZ8 H6 H6 H 0 1 N N N -5.112 -18.871 16.680 3.711 -1.132 -0.909 H6 SZ8 21 SZ8 H6A H6A H 0 1 N N N -5.116 -17.973 15.124 4.072 0.280 0.112 H6A SZ8 22 SZ8 H6B H6B H 0 1 N N N -3.901 -19.265 15.412 4.322 -1.364 0.746 H6B SZ8 23 SZ8 H7 H7 H 0 1 N N N -2.061 -15.586 18.138 -0.833 -2.002 0.628 H7 SZ8 24 SZ8 H7A H7A H 0 1 N N N -3.545 -15.110 17.315 -0.289 -1.621 -1.034 H7A SZ8 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 SZ8 C1 N1 SING N N 1 SZ8 C1 C2 SING N N 2 SZ8 C1 C7 SING N N 3 SZ8 O1 C5 SING N N 4 SZ8 O1 C6 SING N N 5 SZ8 C2 N2 SING N N 6 SZ8 N2 C3 SING N N 7 SZ8 N2 C4 SING N N 8 SZ8 O2 C5 DOUB N N 9 SZ8 C4 C5 SING N N 10 SZ8 C4 C7 SING N N 11 SZ8 C1 H1 SING N N 12 SZ8 N1 HN1 SING N N 13 SZ8 N1 HN1A SING N N 14 SZ8 C2 H2 SING N N 15 SZ8 C2 H2A SING N N 16 SZ8 C3 H3 SING N N 17 SZ8 C3 H3A SING N N 18 SZ8 C3 H3B SING N N 19 SZ8 C4 H4 SING N N 20 SZ8 C6 H6 SING N N 21 SZ8 C6 H6A SING N N 22 SZ8 C6 H6B SING N N 23 SZ8 C7 H7 SING N N 24 SZ8 C7 H7A 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 SZ8 SMILES ACDLabs 12.01 "O=C(OC)C1N(C)CC(N)C1" SZ8 InChI InChI 1.03 "InChI=1S/C7H14N2O2/c1-9-4-5(8)3-6(9)7(10)11-2/h5-6H,3-4,8H2,1-2H3/t5-,6+/m1/s1" SZ8 InChIKey InChI 1.03 WWDRZXVUQYMTLY-RITPCOANSA-N SZ8 SMILES_CANONICAL CACTVS 3.370 "COC(=O)[C@@H]1C[C@@H](N)CN1C" SZ8 SMILES CACTVS 3.370 "COC(=O)[CH]1C[CH](N)CN1C" SZ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CN1C[C@@H](C[C@H]1C(=O)OC)N" SZ8 SMILES "OpenEye OEToolkits" 1.7.2 "CN1CC(CC1C(=O)OC)N" # 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 SZ8 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (4R)-4-amino-1-methyl-L-prolinate" SZ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "methyl (2S,4R)-4-azanyl-1-methyl-pyrrolidine-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SZ8 "Create component" 2011-06-07 PDBJ #