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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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 
HL5 "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            HL5 
_pdbx_chem_comp_pcm.modified_residue_id                LEU 
_pdbx_chem_comp_pcm.type                               Hydroxylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     PTM-0491 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
