data_05N # _chem_comp.id 05N _chem_comp.name "(3R,4R)-4-hydroxy-3-methyl-L-proline" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O3" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-25 _chem_comp.pdbx_modified_date 2023-11-03 _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 145.156 _chem_comp.one_letter_code P _chem_comp.three_letter_code 05N _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site ? # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 05N N N3 N 0 1 N N N Y Y N 2.651 -1.947 0.787 -0.017 1.566 -0.366 N3 05N 1 05N CA C19 C 0 1 N N S Y N N 2.058 -0.685 1.270 -0.468 0.154 -0.472 C19 05N 2 05N C20 C20 C 0 1 N N R N N N 1.574 0.101 0.009 0.487 -0.630 0.453 C20 05N 3 05N C21 C21 C 0 1 N N R N N N 1.873 -0.850 -1.183 1.759 0.238 0.545 C21 05N 4 05N C C22 C 0 1 N N N Y N Y 1.007 -0.963 2.242 -1.891 0.020 0.006 C22 05N 5 05N O9 O9 O 0 1 N N N N N N 3.059 -0.515 -1.908 2.886 -0.478 0.036 O9 05N 6 05N C52 C52 C 0 1 N N N N N N 2.047 -2.228 -0.521 1.465 1.474 -0.333 C52 05N 7 05N C53 C53 C 0 1 N N N N N N 2.190 1.521 -0.122 0.817 -1.994 -0.156 C53 05N 8 05N HA H15 H 0 1 N N N Y N N 2.844 -0.087 1.754 -0.377 -0.198 -1.500 H15 05N 9 05N H16 H16 H 0 1 N N N N N N 0.482 0.213 0.084 0.040 -0.755 1.440 H16 05N 10 05N H17 H17 H 0 1 N N N N N N 1.000 -0.875 -1.851 1.937 0.541 1.577 H17 05N 11 05N H40 H40 H 0 1 N N N N N N 3.181 -1.133 -2.619 3.715 0.019 0.068 H40 05N 12 05N H41 H41 H 0 1 N N N N N N 2.710 -2.866 -1.124 1.860 1.328 -1.339 H41 05N 13 05N H42 H42 H 0 1 N N N N N N 1.073 -2.724 -0.399 1.892 2.370 0.117 H42 05N 14 05N H43 H43 H 0 1 N N N N N N 1.802 2.007 -1.029 1.296 -1.852 -1.125 H43 05N 15 05N H44 H44 H 0 1 N N N N N N 1.919 2.121 0.759 1.491 -2.535 0.507 H44 05N 16 05N H45 H45 H 0 1 N N N N N N 3.285 1.441 -0.189 -0.102 -2.565 -0.286 H45 05N 17 05N H H2 H 0 1 N Y N Y Y N 3.642 -1.848 0.694 -0.328 2.106 -1.160 H2 05N 18 05N OXT O2 O 0 1 N Y N Y N Y 0.017 -1.620 1.932 -2.616 -1.056 -0.338 O2 05N 19 05N O O3 O 0 1 N Y N Y N Y 1.085 -0.549 3.389 -2.379 0.881 0.699 O3 05N 20 05N HXT H11 H 0 1 N Y N Y N Y -0.558 -1.701 2.684 -3.524 -1.097 -0.008 H11 05N 21 # 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 05N N CA SING N N 1 05N N H SING N N 2 05N CA C20 SING N N 3 05N CA C SING N N 4 05N CA HA SING N N 5 05N C20 C53 SING N N 6 05N C20 H16 SING N N 7 05N C21 C20 SING N N 8 05N C21 H17 SING N N 9 05N C OXT SING N N 10 05N C O DOUB N N 11 05N O9 C21 SING N N 12 05N O9 H40 SING N N 13 05N C52 N SING N N 14 05N C52 C21 SING N N 15 05N C52 H41 SING N N 16 05N C52 H42 SING N N 17 05N C53 H43 SING N N 18 05N C53 H44 SING N N 19 05N C53 H45 SING N N 20 05N OXT HXT SING N N 21 # 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 05N SMILES ACDLabs 12.01 "O=C(O)C1NCC(O)C1C" 05N InChI InChI 1.03 "InChI=1S/C6H11NO3/c1-3-4(8)2-7-5(3)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1" 05N InChIKey InChI 1.03 OKDDZUAFBARWMD-YUPRTTJUSA-N 05N SMILES_CANONICAL CACTVS 3.370 "C[C@H]1[C@@H](O)CN[C@@H]1C(O)=O" 05N SMILES CACTVS 3.370 "C[CH]1[CH](O)CN[CH]1C(O)=O" 05N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1[C@H](CN[C@@H]1C(=O)O)O" 05N SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(CNC1C(=O)O)O" # 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 05N "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4R)-4-hydroxy-3-methyl-L-proline" 05N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R,4R)-3-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 05N "Create component" 2012-10-25 ? 05N "Modify parent residue" 2012-10-26 ? 05N "Initial release" 2012-12-21 RCSB 05N "Other modification" 2019-04-14 PDBE 05N "Modify backbone" 2023-11-03 PDBE #