data_HL5 # _chem_comp.id HL5 _chem_comp.name "(2S,4R)-5-hydroxyleucine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O3" _chem_comp.mon_nstd_parent_comp_id Leu _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-07 _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 147.172 _chem_comp.one_letter_code L _chem_comp.three_letter_code HL5 _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 5NCJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 HL5 N N N 0 1 N N N Y Y N 132.474 -33.427 82.727 0.833 1.197 1.335 N HL5 1 HL5 CA CA C 0 1 N N S Y N N 131.341 -32.645 83.207 0.821 0.026 0.448 CA HL5 2 HL5 C C C 0 1 N N N Y N Y 130.046 -33.182 82.607 2.221 -0.253 -0.035 C HL5 3 HL5 OXT O O 0 1 N N N Y N Y 128.945 -32.748 83.040 2.537 -1.467 -0.513 O HL5 4 HL5 CB CB C 0 1 N N N N N N 131.467 -31.174 82.845 -0.087 0.304 -0.751 CB HL5 5 HL5 CG CG C 0 1 N N R N N N 132.807 -30.572 83.272 -1.531 0.460 -0.272 CG HL5 6 HL5 OD OD O 0 1 N N N N N N 134.136 -30.002 85.217 -3.336 -0.699 0.840 OD HL5 7 HL5 CD1 CD1 C 0 1 N N N N N N 132.850 -30.435 84.805 -2.030 -0.873 0.287 CD1 HL5 8 HL5 CD2 CD2 C 0 1 N N N N N N 132.946 -29.221 82.573 -2.415 0.883 -1.447 CD2 HL5 9 HL5 O OXT O 0 1 N N N Y N Y 130.087 -34.032 81.677 3.059 0.617 0.008 OXT HL5 10 HL5 H2 H2 H 0 1 N N N Y Y N 133.319 -33.069 83.124 1.087 2.031 0.829 H2 HL5 11 HL5 H H1 H 0 1 N N N Y Y N 132.357 -34.383 82.997 -0.057 1.310 1.796 H1 HL5 12 HL5 HA HA H 0 1 N N N Y N N 131.278 -32.730 84.302 0.446 -0.840 0.995 HA HL5 13 HL5 HXT H3 H 0 1 N N N Y N Y 128.233 -33.158 82.563 3.448 -1.598 -0.811 H3 HL5 14 HL5 HB2 HB2 H 0 1 N N N N N N 131.367 -31.070 81.755 0.234 1.221 -1.245 HB2 HL5 15 HL5 HB3 HB3 H 0 1 N N N N N N 130.658 -30.619 83.342 -0.025 -0.527 -1.454 HB3 HL5 16 HL5 HG1 HG1 H 0 1 N N N N N N 133.622 -31.235 82.947 -1.575 1.221 0.507 HG1 HL5 17 HL5 HD1 HD1 H 0 1 N N N N N N 134.155 -29.920 86.163 -3.716 -1.505 1.215 HD1 HL5 18 HL5 HD12 HD12 H 0 0 N N N N N N 132.098 -29.700 85.126 -2.071 -1.611 -0.514 HD12 HL5 19 HL5 HD13 HD13 H 0 0 N N N N N N 132.629 -31.410 85.264 -1.349 -1.218 1.066 HD13 HL5 20 HL5 HD23 HD23 H 0 0 N N N N N N 133.902 -28.757 82.858 -3.430 1.063 -1.092 HD23 HL5 21 HL5 HD22 HD22 H 0 0 N N N N N N 132.920 -29.368 81.483 -2.018 1.796 -1.891 HD22 HL5 22 HL5 HD21 HD21 H 0 0 N N N N N N 132.116 -28.565 82.875 -2.428 0.091 -2.196 HD21 HL5 23 # 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 HL5 O C DOUB N N 1 HL5 CD2 CG SING N N 2 HL5 C OXT SING N N 3 HL5 C CA SING N N 4 HL5 N CA SING N N 5 HL5 CB CA SING N N 6 HL5 CB CG SING N N 7 HL5 CG CD1 SING N N 8 HL5 CD1 OD SING N N 9 HL5 N H2 SING N N 10 HL5 N H SING N N 11 HL5 CA HA SING N N 12 HL5 OXT HXT SING N N 13 HL5 CB HB2 SING N N 14 HL5 CB HB3 SING N N 15 HL5 CG HG1 SING N N 16 HL5 OD HD1 SING N N 17 HL5 CD1 HD12 SING N N 18 HL5 CD1 HD13 SING N N 19 HL5 CD2 HD23 SING N N 20 HL5 CD2 HD22 SING N N 21 HL5 CD2 HD21 SING N N 22 # 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 HL5 InChI InChI 1.03 "InChI=1S/C6H13NO3/c1-4(3-8)2-5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1" HL5 InChIKey InChI 1.03 SDCAQJCTUOFAKD-UHNVWZDZSA-N HL5 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CO)C[C@H](N)C(O)=O" HL5 SMILES CACTVS 3.385 "C[CH](CO)C[CH](N)C(O)=O" HL5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C[C@@H](C(=O)O)N)CO" HL5 SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC(C(=O)O)N)CO" # _pdbx_chem_comp_identifier.comp_id HL5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S},4~{R})-2-azanyl-4-methyl-5-oxidanyl-pentanoic 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 HL5 "Create component" 2017-03-07 EBI HL5 "Initial release" 2017-10-04 RCSB HL5 "Other modification" 2019-04-12 EBI HL5 "Modify backbone" 2023-11-03 PDBE #