data_OLN
#

_chem_comp.id                                   OLN
_chem_comp.name                                 "(S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H15 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        N-ACETYL-L-CITRULLINE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-01-10
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       217.222
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OLN
_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.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
OLN  CA    CA    C  0  1  N  N  S  109.246  42.407  82.275  -0.480  -0.333  -1.610  CA    OLN   1  
OLN  C     C     C  0  1  N  N  N  109.349  43.152  80.949  -1.501  -0.034  -2.678  C     OLN   2  
OLN  O     O     O  0  1  N  N  N  108.294  43.642  80.498  -2.291  -0.885  -3.013  O     OLN   3  
OLN  OXT   OXT   O  0  1  N  N  N  110.471  43.240  80.394  -1.532   1.175  -3.257  OXT   OLN   4  
OLN  CB    CB    C  0  1  N  N  N  108.642  43.342  83.329  -1.057   0.024  -0.239  CB    OLN   5  
OLN  CG    CG    C  0  1  N  N  N  108.365  42.694  84.660  -0.020  -0.278   0.844  CG    OLN   6  
OLN  CD    CD    C  0  1  N  N  N  107.216  43.393  85.358  -0.597   0.079   2.215  CD    OLN   7  
OLN  NE    NE    N  0  1  N  N  N  107.570  44.683  85.942   0.395  -0.210   3.253  NE    OLN   8  
OLN  CZ    CZ    C  0  1  N  N  N  106.693  45.459  86.577   0.105   0.027   4.548  CZ    OLN   9  
OLN  O2    O2    O  0  1  N  N  N  105.486  45.187  86.625  -0.979   0.483   4.854  O2    OLN  10  
OLN  NH2   NH2   N  0  1  N  N  N  107.205  46.540  87.162   1.018  -0.239   5.503  NH2   OLN  11  
OLN  N1    N1    N  0  1  N  N  N  110.530  41.830  82.688   0.727   0.458  -1.854  N1    OLN  12  
OLN  C1    C1    C  0  1  N  N  N  111.036  40.680  82.252   1.716  -0.039  -2.622  C1    OLN  13  
OLN  O1    O1    O  0  1  N  N  N  110.388  39.899  81.560   1.606  -1.143  -3.111  O1    OLN  14  
OLN  C2    C2    C  0  1  N  N  N  112.470  40.429  82.686   2.958   0.775  -2.873  C2    OLN  15  
OLN  HA    HA    H  0  1  N  N  N  108.566  41.532  82.152  -0.230  -1.394  -1.633  HA    OLN  16  
OLN  HO    HO    H  0  1  N  N  N  110.535  43.704  79.568  -2.187   1.367  -3.942  HO    OLN  17  
OLN  HB1   1HB   H  0  1  N  N  N  107.718  43.825  82.934  -1.307   1.085  -0.216  HB1   OLN  18  
OLN  HB2   2HB   H  0  1  N  N  N  109.287  44.242  83.463  -1.955  -0.564  -0.057  HB2   OLN  19  
OLN  HG1   1HG   H  0  1  N  N  N  109.277  42.653  85.300   0.229  -1.339   0.821  HG1   OLN  20  
OLN  HG2   2HG   H  0  1  N  N  N  108.185  41.598  84.559   0.877   0.311   0.663  HG2   OLN  21  
OLN  HD1   1HD   H  0  1  N  N  N  106.763  42.726  86.128  -0.847   1.140   2.238  HD1   OLN  22  
OLN  HD2   2HD   H  0  1  N  N  N  106.347  43.502  84.668  -1.496  -0.509   2.397  HD2   OLN  23  
OLN  HNE   HNE   H  0  1  N  N  N  107.996  45.245  85.205   1.260  -0.573   3.009  HNE   OLN  24  
OLN  HH21  1HH2  H  0  0  N  N  N  106.534  47.134  87.648   0.810  -0.067   6.434  HH21  OLN  25  
OLN  HH22  2HH2  H  0  0  N  N  N  108.199  46.764  87.123   1.883  -0.602   5.258  HH22  OLN  26  
OLN  HN1   HN1   H  0  1  N  N  N  111.147  42.284  83.361   0.815   1.342  -1.463  HN1   OLN  27  
OLN  H21   1H2   H  0  1  N  N  N  112.561  40.500  83.795   3.640   0.212  -3.511  H21   OLN  28  
OLN  H22   2H2   H  0  1  N  N  N  112.894  39.465  82.320   2.687   1.709  -3.366  H22   OLN  29  
OLN  H23   3H2   H  0  1  N  N  N  113.124  41.282  82.388   3.447   0.994  -1.924  H23   OLN  30  
#   #
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
OLN  CA   C     SING  N  N   1  
OLN  CA   CB    SING  N  N   2  
OLN  CA   N1    SING  N  N   3  
OLN  CA   HA    SING  N  N   4  
OLN  C    O     DOUB  N  N   5  
OLN  C    OXT   SING  N  N   6  
OLN  OXT  HO    SING  N  N   7  
OLN  CB   CG    SING  N  N   8  
OLN  CB   HB1   SING  N  N   9  
OLN  CB   HB2   SING  N  N  10  
OLN  CG   CD    SING  N  N  11  
OLN  CG   HG1   SING  N  N  12  
OLN  CG   HG2   SING  N  N  13  
OLN  CD   NE    SING  N  N  14  
OLN  CD   HD1   SING  N  N  15  
OLN  CD   HD2   SING  N  N  16  
OLN  NE   CZ    SING  N  N  17  
OLN  NE   HNE   SING  N  N  18  
OLN  CZ   O2    DOUB  N  N  19  
OLN  CZ   NH2   SING  N  N  20  
OLN  NH2  HH21  SING  N  N  21  
OLN  NH2  HH22  SING  N  N  22  
OLN  N1   C1    SING  N  N  23  
OLN  N1   HN1   SING  N  N  24  
OLN  C1   O1    DOUB  N  N  25  
OLN  C1   C2    SING  N  N  26  
OLN  C2   H21   SING  N  N  27  
OLN  C2   H22   SING  N  N  28  
OLN  C2   H23   SING  N  N  29  
#   #
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
OLN  SMILES            ACDLabs               10.04  "O=C(O)C(NC(=O)C)CCCNC(=O)N"  
OLN  SMILES_CANONICAL  CACTVS                3.341  "CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O"  
OLN  SMILES            CACTVS                3.341  "CC(=O)N[CH](CCCNC(N)=O)C(O)=O"  
OLN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(=O)N[C@@H](CCCNC(=O)N)C(=O)O"  
OLN  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(=O)NC(CCCNC(=O)N)C(=O)O"  
OLN  InChI             InChI                 1.03   "InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1"  
OLN  InChIKey          InChI                 1.03   WMQMIOYQXNRROC-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
OLN  "SYSTEMATIC NAME"  ACDLabs               10.04  N~2~-acetyl-N~5~-carbamoyl-L-ornithine  
OLN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S)-2-acetamido-5-(aminocarbonylamino)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
OLN  "Create component"   2005-01-10  RCSB  
OLN  "Modify descriptor"  2011-06-04  RCSB  
OLN  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OLN
_pdbx_chem_comp_synonyms.name        N-ACETYL-L-CITRULLINE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
