data_ORQ
# 
_chem_comp.id                                    ORQ 
_chem_comp.name                                  N~5~-ACETYL-L-ORNITHINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H14 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ARG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-27 
_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                        174.198 
_chem_comp.one_letter_code                       R 
_chem_comp.three_letter_code                     ORQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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                  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 
ORQ N   N    N 0 1 N N N Y Y N 22.380 23.421 41.056 -2.286 -1.807 -0.215 N   ORQ 1  
ORQ CA  CA   C 0 1 N N S Y N N 23.646 23.522 41.768 -2.240 -0.473 0.399  CA  ORQ 2  
ORQ CB  CB   C 0 1 N N N N N N 24.790 23.753 40.782 -1.016 0.284  -0.119 CB  ORQ 3  
ORQ CG  CG   C 0 1 N N N N N N 26.149 23.896 41.444 0.257  -0.422 0.351  CG  ORQ 4  
ORQ CD  CD   C 0 1 N N N N N N 27.123 24.732 40.618 1.482  0.336  -0.167 CD  ORQ 5  
ORQ NE  NE   N 0 1 N N N N N N 27.446 24.147 39.323 2.701  -0.341 0.283  NE  ORQ 6  
ORQ O1  O1   O 0 1 N N N N N N 27.054 23.752 37.192 3.986  1.155  -0.734 O1  ORQ 7  
ORQ C   C    C 0 1 N N N Y N Y 23.564 24.711 42.732 -3.490 0.288  0.041  C   ORQ 8  
ORQ O   O    O 0 1 N N N Y N Y 23.869 24.592 43.923 -4.151 -0.049 -0.913 O   ORQ 9  
ORQ C1  C1   C 0 1 N N N N N N 26.747 24.366 38.208 3.909  0.152  -0.056 C1  ORQ 10 
ORQ C2  C2   C 0 1 N N N N N N 27.038 25.795 37.785 5.163  -0.544 0.407  C2  ORQ 11 
ORQ OXT OXT  O 0 1 N Y N Y N Y 23.134 25.857 42.208 -3.870 1.341  0.782  OXT ORQ 12 
ORQ H   1HN  H 0 1 N N N Y Y N 22.272 24.212 40.454 -2.347 -1.665 -1.212 H   ORQ 13 
ORQ H2  2HN  H 0 1 N Y N Y Y N 21.628 23.398 41.714 -1.392 -2.239 -0.038 H2  ORQ 14 
ORQ HA  HA   H 0 1 N N N Y N N 23.836 22.589 42.318 -2.174 -0.574 1.482  HA  ORQ 15 
ORQ HB2 1HB  H 0 1 N N N N N N 24.582 24.700 40.262 -1.029 1.304  0.267  HB2 ORQ 16 
ORQ HB3 2HB  H 0 1 N N N N N N 24.832 22.891 40.100 -1.037 0.308  -1.209 HB3 ORQ 17 
ORQ HG2 1HG  H 0 1 N N N N N N 26.578 22.888 41.546 0.271  -1.441 -0.035 HG2 ORQ 18 
ORQ HG3 2HG  H 0 1 N N N N N N 26.010 24.387 42.419 0.279  -0.445 1.440  HG3 ORQ 19 
ORQ HD2 1HD  H 0 1 N N N N N N 28.061 24.793 41.189 1.468  1.355  0.219  HD2 ORQ 20 
ORQ HD3 2HD  H 0 1 N N N N N N 26.664 25.716 40.443 1.460  0.359  -1.257 HD3 ORQ 21 
ORQ HE  1HNE H 0 1 N N N N N N 28.241 23.544 39.267 2.639  -1.143 0.825  HE  ORQ 22 
ORQ H21 1H2  H 0 1 N N N N N N 26.227 26.158 37.137 5.470  -0.136 1.370  H21 ORQ 23 
ORQ H22 2H2  H 0 1 N N N N N N 27.990 25.828 37.235 4.970  -1.612 0.509  H22 ORQ 24 
ORQ H23 3H2  H 0 1 N N N N N N 27.108 26.435 38.677 5.956  -0.386 -0.324 H23 ORQ 25 
ORQ HXT HOXT H 0 1 N Y N Y N Y 23.108 26.525 42.883 -4.673 1.830  0.552  HXT ORQ 26 
# 
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 
ORQ N   CA  SING N N 1  
ORQ N   H   SING N N 2  
ORQ N   H2  SING N N 3  
ORQ CA  CB  SING N N 4  
ORQ CA  C   SING N N 5  
ORQ CA  HA  SING N N 6  
ORQ CB  CG  SING N N 7  
ORQ CB  HB2 SING N N 8  
ORQ CB  HB3 SING N N 9  
ORQ CG  CD  SING N N 10 
ORQ CG  HG2 SING N N 11 
ORQ CG  HG3 SING N N 12 
ORQ CD  NE  SING N N 13 
ORQ CD  HD2 SING N N 14 
ORQ CD  HD3 SING N N 15 
ORQ NE  C1  SING N N 16 
ORQ NE  HE  SING N N 17 
ORQ O1  C1  DOUB N N 18 
ORQ C   O   DOUB N N 19 
ORQ C   OXT SING N N 20 
ORQ C1  C2  SING N N 21 
ORQ C2  H21 SING N N 22 
ORQ C2  H22 SING N N 23 
ORQ C2  H23 SING N N 24 
ORQ OXT HXT SING N N 25 
# 
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 
ORQ SMILES           ACDLabs              10.04 "O=C(NCCCC(N)C(=O)O)C"                                                                       
ORQ SMILES_CANONICAL CACTVS               3.341 "CC(=O)NCCC[C@H](N)C(O)=O"                                                                   
ORQ SMILES           CACTVS               3.341 "CC(=O)NCCC[CH](N)C(O)=O"                                                                    
ORQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)NCCC[C@@H](C(=O)O)N"                                                                  
ORQ SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)NCCCC(C(=O)O)N"                                                                       
ORQ InChI            InChI                1.03  "InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1" 
ORQ InChIKey         InChI                1.03  SRXKAYJJGAAOBP-LURJTMIESA-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 
ORQ "SYSTEMATIC NAME" ACDLabs              10.04 N~5~-acetyl-L-ornithine                   
ORQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-5-acetamido-2-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 
ORQ "Create component"  2006-02-27 RCSB 
ORQ "Modify descriptor" 2011-06-04 RCSB 
ORQ "Modify backbone"   2023-11-03 PDBE 
# 
