data_PGG
#

_chem_comp.id                                   PGG
_chem_comp.name                                 PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H15 N2 O8 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        N-PYRIDOXYL-3-[2-AMINO-ETHOXY-METHYLENE]ALANINE-5-MONOPHOSPHATE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-09-13
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       346.230
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PGG
_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       1YEI
_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
PGG  C1    C1    C   0  1  Y  N  N  11.816  37.610  61.777   1.039   0.005  -3.159  C1    PGG   1  
PGG  C2    C2    C   0  1  Y  N  N  11.617  38.915  61.323   0.705   1.211  -3.773  C2    PGG   2  
PGG  C3    C3    C   0  1  Y  N  N  10.351  39.489  61.483   0.074   1.213  -4.981  C3    PGG   3  
PGG  C4    C4    C   0  1  Y  N  N   9.339  38.746  62.088  -0.240  -0.007  -5.609  C4    PGG   4  
PGG  C5    C5    C   0  1  Y  N  N   9.575  37.418  62.531   0.101  -1.221  -4.983  C5    PGG   5  
PGG  C6    C6    C   0  1  Y  N  N  10.832  36.828  62.377   0.736  -1.206  -3.777  C6    PGG   6  
PGG  P1    P1    P   0  1  N  N  R  14.280  37.613  62.636   0.516  -0.001  -0.832  P1    PGG   7  
PGG  O1    O1    O   0  1  N  N  N  13.093  37.079  61.649   1.667   0.011  -1.958  O1    PGG   8  
PGG  O2    O2    O   0  1  N  N  N  14.444  39.008  62.374  -0.412   1.302  -0.998  O2    PGG   9  
PGG  O3    O3    O   0  1  N  N  N  13.926  37.227  63.992  -0.310  -1.219  -0.986  O3    PGG  10  
PGG  C8    C8    C   0  1  N  N  N  15.696  36.728  62.144   1.284   0.005   0.821  C8    PGG  11  
PGG  C9    C9    C   0  1  N  N  N  16.110  36.895  60.699   0.191  -0.006   1.891  C9    PGG  12  
PGG  C10   C10   C   0  1  N  N  N  17.396  36.100  60.531   0.836  -0.000   3.279  C10   PGG  13  
PGG  C11   C11   C   0  1  N  N  N  17.860  35.938  59.099  -0.240  -0.012   4.333  C11   PGG  14  
PGG  N2    N2    N   0  1  N  N  N  17.556  34.776  58.484   0.094  -0.009   5.638  N2    PGG  15  
PGG  O6    O6    O   0  1  N  N  N  18.496  36.878  58.553  -1.408  -0.025   4.006  O6    PGG  16  
PGG  C12   C12   C   0  1  N  N  N  17.894  34.497  57.224  -0.952  -0.021   6.663  C12   PGG  17  
PGG  C13   C13   C   0  1  N  N  N  16.739  34.725  56.215  -0.317  -0.015   8.030  C13   PGG  18  
PGG  O7    O7    O   0  1  N  N  N  16.624  33.926  55.260  -1.088  -0.024   9.128  O7    PGG  19  
PGG  O8    O8    O   0  1  N  N  N  16.218  35.860  56.119   0.886  -0.002   8.137  O8    PGG  20  
PGG  N1    N1    N   1  1  N  N  N   8.010  39.366  62.316  -0.860  -0.013  -6.797  N1    PGG  21  
PGG  O4    O4    O   0  1  N  N  N   7.737  40.531  61.938  -1.131  -1.071  -7.338  O4    PGG  22  
PGG  O5    O5    O  -1  1  N  N  N   7.170  38.714  62.913  -1.154   1.038  -7.336  O5    PGG  23  
PGG  H21   1H2   H   0  1  N  N  N  12.439  39.478  60.850   0.946   2.146  -3.289  H21   PGG  24  
PGG  H31   1H3   H   0  1  N  N  N  10.152  40.516  61.135  -0.184   2.148  -5.455  H31   PGG  25  
PGG  H51   1H5   H   0  1  N  N  N   8.767  36.834  63.003  -0.136  -2.161  -5.458  H51   PGG  26  
PGG  H61   1H6   H   0  1  N  N  N  11.037  35.797  62.712   0.999  -2.137  -3.295  H61   PGG  27  
PGG  HO21  1HO2  H   0  0  N  N  N  15.134  39.318  62.948   0.164   2.071  -0.891  HO21  PGG  28  
PGG  H81   1H8   H   0  1  N  N  N  16.551  36.977  62.814   1.894   0.902   0.934  H81   PGG  29  
PGG  H82   2H8   H   0  1  N  N  N  15.567  35.645  62.378   1.913  -0.877   0.933  H82   PGG  30  
PGG  H91   1H9   H   0  1  N  N  N  15.313  36.608  59.973  -0.417  -0.903   1.777  H91   PGG  31  
PGG  H92   2H9   H   0  1  N  N  N  16.203  37.960  60.384  -0.437   0.876   1.778  H92   PGG  32  
PGG  H101  1H10  H   0  0  N  N  N  18.208  36.543  61.152   1.445   0.896   3.392  H101  PGG  33  
PGG  H102  2H10  H   0  0  N  N  N  17.300  35.103  61.021   1.465  -0.883   3.391  H102  PGG  34  
PGG  HN21  1HN2  H   0  0  N  N  N  17.039  34.065  59.002   1.028   0.000   5.899  HN21  PGG  35  
PGG  H121  1H12  H   0  0  N  N  N  18.802  35.068  56.921  -1.561  -0.918   6.550  H121  PGG  36  
PGG  H122  2H12  H   0  0  N  N  N  18.293  33.459  57.141  -1.581   0.861   6.551  H122  PGG  37  
PGG  HO71  1HO7  H   0  0  N  N  N  15.916  34.065  54.641  -0.681  -0.020  10.005  HO71  PGG  38  
#   #
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
PGG  C1   C2    DOUB  Y  N   1  
PGG  C1   C6    SING  Y  N   2  
PGG  C1   O1    SING  N  N   3  
PGG  C2   C3    SING  Y  N   4  
PGG  C2   H21   SING  N  N   5  
PGG  C3   C4    DOUB  Y  N   6  
PGG  C3   H31   SING  N  N   7  
PGG  C4   C5    SING  Y  N   8  
PGG  C4   N1    SING  N  N   9  
PGG  C5   C6    DOUB  Y  N  10  
PGG  C5   H51   SING  N  N  11  
PGG  C6   H61   SING  N  N  12  
PGG  P1   O1    SING  N  N  13  
PGG  P1   O2    SING  N  N  14  
PGG  P1   O3    DOUB  N  N  15  
PGG  P1   C8    SING  N  N  16  
PGG  O2   HO21  SING  N  N  17  
PGG  C8   C9    SING  N  N  18  
PGG  C8   H81   SING  N  N  19  
PGG  C8   H82   SING  N  N  20  
PGG  C9   C10   SING  N  N  21  
PGG  C9   H91   SING  N  N  22  
PGG  C9   H92   SING  N  N  23  
PGG  C10  C11   SING  N  N  24  
PGG  C10  H101  SING  N  N  25  
PGG  C10  H102  SING  N  N  26  
PGG  C11  N2    SING  N  N  27  
PGG  C11  O6    DOUB  N  N  28  
PGG  N2   C12   SING  N  N  29  
PGG  N2   HN21  SING  N  N  30  
PGG  C12  C13   SING  N  N  31  
PGG  C12  H121  SING  N  N  32  
PGG  C12  H122  SING  N  N  33  
PGG  C13  O7    SING  N  N  34  
PGG  C13  O8    DOUB  N  N  35  
PGG  O7   HO71  SING  N  N  36  
PGG  N1   O4    DOUB  N  N  37  
PGG  N1   O5    SING  N  N  38  
#   #
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
PGG  SMILES            ACDLabs               10.04  "O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)NCC(=O)O"  
PGG  SMILES_CANONICAL  CACTVS                3.341  "OC(=O)CNC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O"  
PGG  SMILES            CACTVS                3.341  "OC(=O)CNC(=O)CCC[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O"  
PGG  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1[N+](=O)[O-])O[P@@](=O)(CCCC(=O)NCC(=O)O)O"  
PGG  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCC(=O)NCC(=O)O)O"  
PGG  InChI             InChI                 1.03   "InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)"  
PGG  InChIKey          InChI                 1.03   WLNKGRQBMNPVSJ-UHFFFAOYSA-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
PGG  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-{4-[(R)-hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}glycine"  
PGG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]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
PGG  "Create component"   1999-09-13  RCSB  
PGG  "Modify descriptor"  2011-06-04  RCSB  
PGG  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PGG
_pdbx_chem_comp_synonyms.name        N-PYRIDOXYL-3-[2-AMINO-ETHOXY-METHYLENE]ALANINE-5-MONOPHOSPHATE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
