data_FH7
# 
_chem_comp.id                                    FH7 
_chem_comp.name                                  N^5^-formyl-N^5^-hydroxy-D-ornithine 
_chem_comp.type                                  "PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-20 
_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                        176.170 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     FH7 
_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        2W77 
_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 
FH7 N    N    N 0 1 N N N Y Y N -66.540 -42.066 26.558 -1.993 1.425  1.091  N    FH7 1  
FH7 CA   CA   C 0 1 N N R Y N N -65.229 -41.787 27.183 -2.022 0.049  0.577  CA   FH7 2  
FH7 CB   CB   C 0 1 N N N N N N -64.157 -41.423 26.136 -0.956 -0.112 -0.509 CB   FH7 3  
FH7 CG   CG   C 0 1 N N N N N N -64.436 -40.196 25.239 0.433  0.060  0.110  CG   FH7 4  
FH7 CD   CD   C 0 1 N N N N N N -63.111 -39.742 24.619 1.498  -0.101 -0.976 CD   FH7 5  
FH7 NE   NE   N 0 1 N N N N N N -63.212 -38.758 23.549 2.828  0.063  -0.384 NE   FH7 6  
FH7 OZ   OZ   O 0 1 N N N N N N -63.653 -39.057 22.454 3.556  1.258  -0.600 OZ   FH7 7  
FH7 CZ   CZ   C 0 1 N N N N N N -62.767 -37.596 23.770 3.358  -0.922 0.367  CZ   FH7 8  
FH7 OH   OH   O 0 1 N N N N N N -62.755 -36.656 22.978 4.459  -0.786 0.858  OH   FH7 9  
FH7 C    C    C 0 1 N N N Y N Y -64.879 -42.995 28.004 -3.381 -0.242 -0.006 C    FH7 10 
FH7 O    O    O 0 1 N N N Y N Y -64.381 -43.960 27.475 -4.107 0.669  -0.328 O    FH7 11 
FH7 OXT  OX0  O 0 1 N Y N Y N Y -65.173 -42.980 29.302 -3.785 -1.512 -0.167 OX0  FH7 12 
FH7 H    HN1  H 0 1 N N N Y Y N -67.242 -42.129 27.268 -1.114 1.623  1.545  HN1  FH7 13 
FH7 H2   HN2  H 0 1 N Y N Y Y N -66.772 -41.327 25.925 -2.178 2.089  0.355  HN2  FH7 14 
FH7 HA   HA   H 0 1 N N N Y N N -65.278 -40.901 27.833 -1.819 -0.647 1.391  HA   FH7 15 
FH7 HB1C HB1C H 0 0 N N N N N N -63.228 -41.214 26.686 -1.036 -1.105 -0.952 HB1C FH7 16 
FH7 HB2C HB2C H 0 0 N N N N N N -64.121 -42.281 25.449 -1.106 0.643  -1.280 HB2C FH7 17 
FH7 HG1C HG1C H 0 0 N N N N N N -65.147 -40.468 24.445 0.513  1.053  0.553  HG1C FH7 18 
FH7 HG2C HG2C H 0 0 N N N N N N -64.873 -39.382 25.836 0.583  -0.696 0.881  HG2C FH7 19 
FH7 HD1C HD1C H 0 0 N N N N N N -62.509 -39.293 25.423 1.418  -1.094 -1.419 HD1C FH7 20 
FH7 HD2C HD2C H 0 0 N N N N N N -62.669 -40.640 24.162 1.348  0.654  -1.748 HD2C FH7 21 
FH7 HZ   HZ   H 0 1 N N N N N N -62.357 -37.411 24.752 2.803  -1.833 0.533  HZ   FH7 22 
FH7 HXT  HX0  H 0 1 N Y N Y N Y -64.931 -43.812 29.692 -4.664 -1.648 -0.544 HX0  FH7 23 
FH7 H11  H11  H 0 1 N N N N N N -64.599 -39.135 22.503 4.422  1.275  -0.170 H11  FH7 24 
# 
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 
FH7 N   CA   SING N N 1  
FH7 CA  CB   SING N N 2  
FH7 CA  C    SING N N 3  
FH7 CB  CG   SING N N 4  
FH7 CG  CD   SING N N 5  
FH7 CD  NE   SING N N 6  
FH7 NE  OZ   SING N N 7  
FH7 NE  CZ   SING N N 8  
FH7 CZ  OH   DOUB N N 9  
FH7 C   O    DOUB N N 10 
FH7 C   OXT  SING N N 11 
FH7 N   H    SING N N 12 
FH7 N   H2   SING N N 13 
FH7 CA  HA   SING N N 14 
FH7 CB  HB1C SING N N 15 
FH7 CB  HB2C SING N N 16 
FH7 CG  HG1C SING N N 17 
FH7 CG  HG2C SING N N 18 
FH7 CD  HD1C SING N N 19 
FH7 CD  HD2C SING N N 20 
FH7 CZ  HZ   SING N N 21 
FH7 OXT HXT  SING N N 22 
FH7 OZ  H11  SING N N 23 
# 
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 
FH7 SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCN(O)C=O"                                                                
FH7 SMILES_CANONICAL CACTVS               3.352 "N[C@H](CCCN(O)C=O)C(O)=O"                                                            
FH7 SMILES           CACTVS               3.352 "N[CH](CCCN(O)C=O)C(O)=O"                                                             
FH7 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C(C[C@H](C(=O)O)N)CN(C=O)O"                                                          
FH7 SMILES           "OpenEye OEToolkits" 1.6.1 "C(CC(C(=O)O)N)CN(C=O)O"                                                              
FH7 InChI            InChI                1.03  "InChI=1S/C6H12N2O4/c7-5(6(10)11)2-1-3-8(12)4-9/h4-5,12H,1-3,7H2,(H,10,11)/t5-/m1/s1" 
FH7 InChIKey         InChI                1.03  KORLZEIJSHHTDW-RXMQYKEDSA-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 
FH7 "SYSTEMATIC NAME" ACDLabs              10.04 N~5~-formyl-N~5~-hydroxy-D-ornithine                     
FH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-amino-5-(hydroxy-methanoyl-amino)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 
FH7 "Create component"       2008-12-20 EBI  
FH7 "Modify descriptor"      2011-06-04 RCSB 
FH7 "Modify parent residue"  2014-01-20 EBI  
FH7 "Modify one letter code" 2014-01-20 EBI  
FH7 "Modify backbone"        2023-11-03 PDBE 
FH7 "Modify PCM"             2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_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 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 FH7 ? Ornithine     "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
2 FH7 ? Hydroxylation "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
3 FH7 ? Formylation   "Named protein modification" "Amino-acid side chain" "Any position" ? ? ? ? 
# 
