data_5HY
#

_chem_comp.id                                   5HY
_chem_comp.name                                 "[(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H6 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Hydantoin-5-acetic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-03-21
_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                       158.112
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    5HY
_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       3QVL
_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
5HY  C     C     C  0  1  N  N  N  37.337  32.220  -19.798   1.256  -1.196  -0.137  C     5HY   1  
5HY  N     N     N  0  1  N  N  N  37.756  30.002  -19.351   0.523   1.031  -0.277  N     5HY   2  
5HY  O     O     O  0  1  N  N  N  37.446  33.416  -20.061   1.331  -2.406  -0.155  O     5HY   3  
5HY  CA    CA    C  0  1  N  N  R  38.487  31.226  -19.702   0.046  -0.349  -0.476  CA    5HY   4  
5HY  CB    CB    C  0  1  N  N  N  39.528  31.615  -18.629  -1.113  -0.660   0.473  CB    5HY   5  
5HY  CG    CG    C  0  1  N  N  N  38.972  31.995  -17.247  -2.337   0.104   0.038  CG    5HY   6  
5HY  OAB   OAB   O  0  1  N  N  N  35.577  29.463  -19.089   2.506   1.904   0.366  OAB   5HY   7  
5HY  NAF   NAF   N  0  1  N  N  N  36.188  31.584  -19.581   2.230  -0.326   0.196  NAF   5HY   8  
5HY  CAI   CAI   C  0  1  N  N  N  36.451  30.295  -19.332   1.807   0.941   0.114  CAI   5HY   9  
5HY  OD1   OD1   O  0  1  N  N  N  39.810  32.097  -16.327  -3.482  -0.015   0.728  OD1   5HY  10  
5HY  OD2   OD2   O  0  1  N  N  N  37.744  32.193  -17.127  -2.287   0.824  -0.932  OD2   5HY  11  
5HY  HN    HN    H  0  1  N  N  N  38.162  29.108  -19.160   0.012   1.845  -0.404  HN    5HY  12  
5HY  HA    HA    H  0  1  N  N  N  39.095  31.152  -20.616  -0.253  -0.505  -1.513  HA    5HY  13  
5HY  HB    HB    H  0  1  N  N  N  40.190  30.748  -18.487  -1.324  -1.729   0.449  HB    5HY  14  
5HY  HBA   HBA   H  0  1  N  N  N  40.079  32.487  -19.010  -0.841  -0.365   1.486  HBA   5HY  15  
5HY  HNAF  HNAF  H  0  0  N  N  N  35.279  32.000  -19.601   3.125  -0.586   0.461  HNAF  5HY  16  
5HY  HOD1  HOD1  H  0  0  N  N  N  39.370  32.348  -15.523  -4.240   0.495   0.411  HOD1  5HY  17  
#   #
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
5HY  O    C     DOUB  N  N   1  
5HY  C    CA    SING  N  N   2  
5HY  C    NAF   SING  N  N   3  
5HY  CA   N     SING  N  N   4  
5HY  N    CAI   SING  N  N   5  
5HY  N    HN    SING  N  N   6  
5HY  CA   CB    SING  N  N   7  
5HY  CA   HA    SING  N  N   8  
5HY  CB   CG    SING  N  N   9  
5HY  CB   HB    SING  N  N  10  
5HY  CB   HBA   SING  N  N  11  
5HY  CG   OD2   DOUB  N  N  12  
5HY  CG   OD1   SING  N  N  13  
5HY  CAI  OAB   DOUB  N  N  14  
5HY  NAF  CAI   SING  N  N  15  
5HY  NAF  HNAF  SING  N  N  16  
5HY  OD1  HOD1  SING  N  N  17  
#   #
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
5HY  SMILES            ACDLabs               12.01  "O=C1NC(=O)NC1CC(=O)O"  
5HY  SMILES_CANONICAL  CACTVS                3.370  "OC(=O)C[C@H]1NC(=O)NC1=O"  
5HY  SMILES            CACTVS                3.370  "OC(=O)C[CH]1NC(=O)NC1=O"  
5HY  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "C([C@@H]1C(=O)NC(=O)N1)C(=O)O"  
5HY  SMILES            "OpenEye OEToolkits"  1.7.0  "C(C1C(=O)NC(=O)N1)C(=O)O"  
5HY  InChI             InChI                 1.03   "InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m1/s1"  
5HY  InChIKey          InChI                 1.03   DQQLZADYSWBCOX-UWTATZPHSA-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
5HY  "SYSTEMATIC NAME"  ACDLabs               12.01  "[(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid"  
5HY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "2-[(4R)-2,5-dioxoimidazolidin-4-yl]ethanoic 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
5HY  "Create component"   2011-03-21  RCSB  
5HY  "Modify descriptor"  2011-06-04  RCSB  
5HY  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     5HY
_pdbx_chem_comp_synonyms.name        "Hydantoin-5-acetic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
