data_HY3 # _chem_comp.id HY3 _chem_comp.name 3-HYDROXYPROLINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O3" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-22 _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 131.130 _chem_comp.one_letter_code P _chem_comp.three_letter_code HY3 _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 2G66 _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.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 HY3 C C1 C 0 1 N N N Y N Y 4.402 24.209 82.570 -1.533 -0.174 0.000 C1 HY3 1 HY3 O O1 O 0 1 N N N Y N Y 3.749 23.161 82.517 -1.911 -1.076 -0.710 O1 HY3 2 HY3 N N1 N 0 1 N N N Y Y N 4.674 23.733 84.915 0.520 -1.479 0.345 N1 HY3 3 HY3 CA C2 C 0 1 N N S Y N N 5.156 24.538 83.783 -0.104 -0.137 0.477 C2 HY3 4 HY3 C3 C3 C 0 1 N N S N N N 6.639 24.145 83.709 0.743 0.778 -0.433 C3 HY3 5 HY3 C4 C4 C 0 1 N N N N N N 6.651 22.719 84.175 2.114 0.078 -0.539 C4 HY3 6 HY3 C5 C5 C 0 1 N N N N N N 5.702 22.773 85.371 1.979 -1.201 0.315 C5 HY3 7 HY3 O2 O2 O 0 1 N N N N N N 7.372 24.987 84.631 0.890 2.069 0.161 O2 HY3 8 HY3 OXT OXT O 0 1 N Y N Y N Y 4.422 25.098 81.450 -2.386 0.799 0.359 OXT HY3 9 HY3 H H H 0 1 N Y N Y Y N 4.445 24.345 85.672 0.280 -2.068 1.128 H HY3 10 HY3 HA HN H 0 1 N N N Y N N 5.026 25.625 83.895 -0.058 0.204 1.511 HN HY3 11 HY3 HB HB H 0 1 N N N N N N 7.091 24.258 82.712 0.284 0.863 -1.418 HB HY3 12 HY3 HG HG H 0 1 N N N N N N 6.298 22.026 83.397 2.328 -0.180 -1.576 HG HY3 13 HY3 HGA HGA H 0 1 N N N N N N 7.655 22.343 84.423 2.899 0.720 -0.138 HGA HY3 14 HY3 HD HD H 0 1 N N N N N N 6.210 23.118 86.283 2.353 -1.025 1.324 HD HY3 15 HY3 HDA HDA H 0 1 N N N N N N 5.291 21.791 85.648 2.514 -2.028 -0.151 HDA HY3 16 HY3 HO1 HO1 H 0 1 N N N N N N 7.533 24.510 85.437 1.414 2.688 -0.366 HO1 HY3 17 HY3 HXT HXT H 0 1 N Y N Y N Y 3.887 24.740 80.751 -3.291 0.735 0.026 HXT HY3 18 # 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 HY3 C O DOUB N N 1 HY3 C CA SING N N 2 HY3 C OXT SING N N 3 HY3 N CA SING N N 4 HY3 N C5 SING N N 5 HY3 N H SING N N 6 HY3 CA C3 SING N N 7 HY3 CA HA SING N N 8 HY3 C3 C4 SING N N 9 HY3 C3 O2 SING N N 10 HY3 C3 HB SING N N 11 HY3 C4 C5 SING N N 12 HY3 C4 HG SING N N 13 HY3 C4 HGA SING N N 14 HY3 C5 HD SING N N 15 HY3 C5 HDA SING N N 16 HY3 O2 HO1 SING N N 17 HY3 OXT HXT SING N N 18 # 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 HY3 SMILES ACDLabs 10.04 "O=C(O)C1NCCC1O" HY3 SMILES_CANONICAL CACTVS 3.341 "O[C@H]1CCN[C@@H]1C(O)=O" HY3 SMILES CACTVS 3.341 "O[CH]1CCN[CH]1C(O)=O" HY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CN[C@@H]([C@H]1O)C(=O)O" HY3 SMILES "OpenEye OEToolkits" 1.5.0 "C1CNC(C1O)C(=O)O" HY3 InChI InChI 1.03 "InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1" HY3 InChIKey InChI 1.03 BJBUEDPLEOHJGE-IMJSIDKUSA-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 HY3 "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-hydroxy-L-proline" HY3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-3-hydroxypyrrolidine-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 HY3 "Create component" 2006-03-22 RCSB HY3 "Modify descriptor" 2011-06-04 RCSB HY3 "Modify synonyms" 2021-03-13 RCSB HY3 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HY3 _pdbx_chem_comp_synonyms.name "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #