data_RQJ
#

_chem_comp.id                                   RQJ
_chem_comp.name                                 "deoxyproclavaminic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H14 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(2S)-5-amino-2-(2-oxoazetidin-1-yl)pentanoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-21
_chem_comp.pdbx_modified_date                   2021-02-19
_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                       186.208
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RQJ
_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       6VWQ
_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
RQJ  N    N1   N  0  1  N  N  N   -9.816  -18.672  -16.743   0.729   0.734   0.474  N    RQJ   1  
RQJ  CA   C1   C  0  1  N  N  S   -9.138  -17.746  -15.801   0.378  -0.680   0.625  CA   RQJ   2  
RQJ  C    C2   C  0  1  N  N  N  -10.032  -17.385  -14.597   1.524  -1.536   0.150  C    RQJ   3  
RQJ  O    O1   O  0  1  N  N  N   -9.501  -16.715  -13.688   1.426  -2.874   0.196  O    RQJ   4  
RQJ  CB   C3   C  0  1  N  N  N   -8.718  -16.475  -16.538  -0.868  -0.988  -0.209  CB   RQJ   5  
RQJ  OXT  O2   O  0  1  N  N  N  -11.215  -17.794  -14.596   2.531  -1.018  -0.271  OXT  RQJ   6  
RQJ  CAB  C4   C  0  1  N  N  N   -9.624  -19.966  -17.081   1.059   1.488  -0.582  CAB  RQJ   7  
RQJ  CAC  C5   C  0  1  N  N  N  -10.645  -19.978  -18.047   1.228   2.730   0.241  CAC  RQJ   8  
RQJ  CAD  C6   C  0  1  N  N  N  -10.920  -18.526  -17.708   0.843   1.840   1.416  CAD  RQJ   9  
RQJ  CAK  C7   C  0  1  N  N  N   -7.863  -16.840  -17.756  -2.061  -0.211   0.352  CAK  RQJ  10  
RQJ  CAL  C8   C  0  1  N  N  N   -7.293  -15.582  -18.416  -3.307  -0.519  -0.481  CAL  RQJ  11  
RQJ  NAM  N2   N  0  1  N  N  N   -5.825  -15.536  -18.264  -4.453   0.226   0.057  NAM  RQJ  12  
RQJ  OAE  O3   O  0  1  N  N  N   -8.846  -20.816  -16.658   1.178   1.253  -1.766  OAE  RQJ  13  
RQJ  H1   H1   H  0  1  N  N  N   -8.231  -18.235  -15.416   0.175  -0.893   1.674  H1   RQJ  14  
RQJ  H2   H2   H  0  1  N  N  N  -10.133  -16.563  -12.995   2.186  -3.381  -0.119  H2   RQJ  15  
RQJ  H3   H3   H  0  1  N  N  N   -8.134  -15.836  -15.860  -0.695  -0.691  -1.243  H3   RQJ  16  
RQJ  H4   H4   H  0  1  N  N  N   -9.615  -15.933  -16.871  -1.078  -2.056  -0.167  H4   RQJ  17  
RQJ  H5   H5   H  0  1  N  N  N  -11.476  -20.663  -17.824   2.252   3.102   0.284  H5   RQJ  18  
RQJ  H6   H6   H  0  1  N  N  N  -10.296  -20.148  -19.076   0.498   3.509   0.018  H6   RQJ  19  
RQJ  H7   H7   H  0  1  N  N  N  -10.736  -17.812  -18.525  -0.104   2.118   1.880  H7   RQJ  20  
RQJ  H8   H8   H  0  1  N  N  N  -11.907  -18.328  -17.263   1.645   1.707   2.141  H8   RQJ  21  
RQJ  H9   H9   H  0  1  N  N  N   -8.485  -17.379  -18.485  -2.234  -0.508   1.387  H9   RQJ  22  
RQJ  H10  H10  H  0  1  N  N  N   -7.033  -17.486  -17.434  -1.851   0.857   0.311  H10  RQJ  23  
RQJ  H11  H11  H  0  1  N  N  N   -7.734  -14.693  -17.941  -3.134  -0.222  -1.516  H11  RQJ  24  
RQJ  H12  H12  H  0  1  N  N  N   -7.546  -15.589  -19.487  -3.517  -1.588  -0.440  H12  RQJ  25  
RQJ  H13  H13  H  0  1  N  N  N   -5.470  -14.709  -18.700  -4.258   1.215   0.090  H13  RQJ  26  
RQJ  H14  H14  H  0  1  N  N  N   -5.591  -15.527  -17.292  -5.288   0.040  -0.477  H14  RQJ  27  
#   #
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
RQJ  CAL  NAM  SING  N  N   1  
RQJ  CAL  CAK  SING  N  N   2  
RQJ  CAC  CAD  SING  N  N   3  
RQJ  CAC  CAB  SING  N  N   4  
RQJ  CAK  CB   SING  N  N   5  
RQJ  CAD  N    SING  N  N   6  
RQJ  CAB  N    SING  N  N   7  
RQJ  CAB  OAE  DOUB  N  N   8  
RQJ  N    CA   SING  N  N   9  
RQJ  CB   CA   SING  N  N  10  
RQJ  CA   C    SING  N  N  11  
RQJ  C    OXT  DOUB  N  N  12  
RQJ  C    O    SING  N  N  13  
RQJ  CA   H1   SING  N  N  14  
RQJ  O    H2   SING  N  N  15  
RQJ  CB   H3   SING  N  N  16  
RQJ  CB   H4   SING  N  N  17  
RQJ  CAC  H5   SING  N  N  18  
RQJ  CAC  H6   SING  N  N  19  
RQJ  CAD  H7   SING  N  N  20  
RQJ  CAD  H8   SING  N  N  21  
RQJ  CAK  H9   SING  N  N  22  
RQJ  CAK  H10  SING  N  N  23  
RQJ  CAL  H11  SING  N  N  24  
RQJ  CAL  H12  SING  N  N  25  
RQJ  NAM  H13  SING  N  N  26  
RQJ  NAM  H14  SING  N  N  27  
#   #
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
RQJ  SMILES            ACDLabs               12.01  "N1(C(C(=O)O)CCCN)C(=O)CC1"  
RQJ  InChI             InChI                 1.03   "InChI=1S/C8H14N2O3/c9-4-1-2-6(8(12)13)10-5-3-7(10)11/h6H,1-5,9H2,(H,12,13)/t6-/m0/s1"  
RQJ  InChIKey          InChI                 1.03   WVWZICZAWWGULB-LURJTMIESA-N  
RQJ  SMILES_CANONICAL  CACTVS                3.385  "NCCC[C@H](N1CCC1=O)C(O)=O"  
RQJ  SMILES            CACTVS                3.385  "NCCC[CH](N1CCC1=O)C(O)=O"  
RQJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1CN(C1=O)[C@@H](CCCN)C(=O)O"  
RQJ  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CN(C1=O)C(CCCN)C(=O)O"  
#   #
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
RQJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S)-5-amino-2-(2-oxoazetidin-1-yl)pentanoic acid"  
RQJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-5-azanyl-2-(2-oxidanylideneazetidin-1-yl)pentanoic acid"  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RQJ
_pdbx_chem_comp_synonyms.name        "(2S)-5-amino-2-(2-oxoazetidin-1-yl)pentanoic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RQJ  "Create component"  2020-02-21  RCSB  
RQJ  "Modify synonyms"   2020-06-05  PDBE  
RQJ  "Initial release"   2021-02-24  RCSB  
##
