data_PG1
#

_chem_comp.id                                   PG1
_chem_comp.name                                 "PENICILLIN G ACYL-SERINE"
_chem_comp.type                                 "L-PEPTIDE LINKING"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C19 H23 N3 O7 S"
_chem_comp.mon_nstd_parent_comp_id              SER
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   -2
_chem_comp.pdbx_initial_date                    2002-10-07
_chem_comp.pdbx_modified_date                   2021-10-28
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  OBS
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       437.467
_chem_comp.one_letter_code                      S
_chem_comp.three_letter_code                    ?
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1MWT
_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
PG1  S1    S1   S   0  1  N  N  N  27.232  29.101  89.193  -0.463   1.078   2.487  S1    PG1   1  
PG1  C2    C2   C   0  1  N  N  N  27.212  30.754  88.383   0.748   2.287   1.841  C2    PG1   2  
PG1  C3    C3   C   0  1  N  N  S  26.319  30.570  87.094   0.264   3.589   2.506  C3    PG1   3  
PG1  N4    N4   N   0  1  N  N  N  25.332  29.555  87.446  -0.041   3.301   3.910  N4    PG1   4  
PG1  C5    C5   C   0  1  N  N  R  25.681  28.502  88.470  -0.872   2.093   3.946  C5    PG1   5  
PG1  C6    C6   C   0  1  N  N  R  25.969  27.178  87.614  -2.361   2.424   3.951  C6    PG1   6  
PG1  C7    C7   C   0  1  N  N  N  25.110  27.314  86.297  -3.184   1.146   3.965  C7    PG1   7  
PG1  O8    O8   O   0  1  N  N  N  25.515  27.359  85.157  -3.532   0.593   5.004  O8    PG1   8  
PG1  C9    C9   C   0  1  N  N  N  26.639  31.743  89.394   0.654   2.357   0.317  C9    PG1   9  
PG1  C10   C10  C   0  1  N  N  N  28.662  31.070  88.040   2.149   1.830   2.272  C10   PG1  10  
PG1  C11   C11  C   0  1  N  N  N  25.625  31.887  86.568   1.294   4.674   2.488  C11   PG1  11  
PG1  O12   O12  O   0  1  N  N  N  24.459  32.122  86.889   1.269   5.445   3.488  O12   PG1  12  
PG1  O13   O13  O  -1  1  N  N  N  26.307  32.625  85.864   2.054   4.680   1.480  O13   PG1  13  
PG1  N14   N14  N   0  1  N  N  N  27.292  26.998  86.979  -2.670   3.280   5.066  N14   PG1  14  
PG1  C15   C15  C   0  1  N  N  N  28.338  26.395  87.669  -3.695   4.219   5.033  C15   PG1  15  
PG1  O16   O16  O   0  1  N  N  N  28.205  25.967  88.834  -4.434   4.416   4.072  O16   PG1  16  
PG1  C17   C17  C   0  1  N  N  N  29.716  26.307  86.998  -3.802   4.978   6.341  C17   PG1  17  
PG1  C18   C18  C   0  1  Y  N  N  30.745  27.380  87.358  -3.614   6.464   6.186  C18   PG1  18  
PG1  C19   C19  C   0  1  Y  N  N  31.084  27.577  88.714  -2.340   7.005   6.290  C19   PG1  19  
PG1  C20   C20  C   0  1  Y  N  N  32.013  28.541  89.089  -2.165   8.381   6.146  C20   PG1  20  
PG1  C21   C21  C   0  1  Y  N  N  32.650  29.367  88.062  -3.266   9.202   5.900  C21   PG1  21  
PG1  C22   C22  C   0  1  Y  N  N  32.311  29.165  86.733  -4.541   8.647   5.797  C22   PG1  22  
PG1  C23   C23  C   0  1  Y  N  N  31.364  28.178  86.363  -4.716   7.270   5.941  C23   PG1  23  
PG1  N     N    N   0  1  N  N  N  23.444  26.017  83.921  -5.463  -1.990   1.134  N     PG1  24  
PG1  CA    CA   C   0  1  N  N  S  22.468  26.451  84.907  -4.546  -0.872   1.183  CA    PG1  25  
PG1  CB    CB   C   0  1  N  N  N  22.959  27.708  85.586  -4.270  -0.482   2.633  CB    PG1  26  
PG1  OG    OG   O   0  1  N  N  N  23.808  27.443  86.687  -3.485   0.713   2.709  OG    PG1  27  
PG1  C     C    C   0  1  N  N  N  21.057  26.718  84.400  -3.303  -1.125   0.309  C     PG1  28  
PG1  O     O    O   0  1  N  N  N  20.138  26.879  85.211  -3.162  -0.372  -0.694  O     PG1  29  
PG1  OXT   O1   O  -1  1  N  Y  N       ?       ?       ?  -2.569  -2.080   0.698  OXT   PG1  30  
PG1  H12   H12  H   0  1  N  N  N  26.969  30.269  86.239  -0.628   3.989   2.006  H12   PG1  31  
PG1  H11   H11  H   0  1  N  N  N  25.025  29.089  86.592   0.834   3.091   4.393  H11   PG1  32  
PG1  H10   H10  H   0  1  N  N  N  24.909  28.308  89.251  -0.644   1.518   4.849  H10   PG1  33  
PG1  H9    H9   H   0  1  N  N  N  25.794  26.369  88.361  -2.631   2.979   3.048  H9    PG1  34  
PG1  H14   H14  H   0  1  N  N  N  27.184  31.739  90.367   1.242   1.556  -0.142  H14   PG1  35  
PG1  H15   H15  H   0  1  N  N  N  26.627  32.744  88.903  -0.385   2.251  -0.010  H15   PG1  36  
PG1  H16   H16  H   0  1  N  N  N  25.642  31.437  89.788   1.034   3.316  -0.049  H16   PG1  37  
PG1  H17   H17  H   0  1  N  N  N  29.157  30.280  87.428   2.529   1.063   1.590  H17   PG1  38  
PG1  H18   H18  H   0  1  N  N  N  28.650  32.071  87.549   2.847   2.672   2.267  H18   PG1  39  
PG1  H19   H19  H   0  1  N  N  N  29.349  31.012  88.916   2.122   1.410   3.282  H19   PG1  40  
PG1  H8    H8   H   0  1  N  N  N  27.491  27.302  86.026  -2.114   3.195   5.915  H8    PG1  41  
PG1  H6    H6   H   0  1  N  N  N  29.586  26.277  85.891  -3.055   4.584   7.041  H6    PG1  42  
PG1  H7    H7   H   0  1  N  N  N  30.154  25.299  87.185  -4.785   4.774   6.785  H7    PG1  43  
PG1  H5    H5   H   0  1  N  N  N  30.612  26.963  89.499  -1.477   6.373   6.482  H5    PG1  44  
PG1  H4    H4   H   0  1  N  N  N  32.237  28.647  90.164  -1.172   8.814   6.226  H4    PG1  45  
PG1  H3    H3   H   0  1  N  N  N  33.393  30.149  88.292  -3.129  10.274   5.788  H3    PG1  46  
PG1  HC22  H2   H   0  0  N  N  N  32.797  29.792  85.967  -5.398   9.286   5.605  HC22  PG1  47  
PG1  H1    H1   H   0  1  N  N  N  31.109  28.031  85.300  -5.713   6.847   5.860  H1    PG1  48  
PG1  H     H23  H   0  1  N  N  N  24.373  25.898  84.325  -5.092  -2.912   0.993  H     PG1  49  
PG1  H2    H24  H   0  1  N  Y  N  23.113  25.168  83.463  -6.444  -1.806   1.036  H2    PG1  50  
PG1  H22   H22  H   0  1  N  N  N  22.382  25.580  85.598  -5.075  -0.035   0.710  H22   PG1  51  
PG1  HB2   H20  H   0  1  N  N  N  22.105  28.358  85.888  -5.199  -0.319   3.190  HB2   PG1  52  
PG1  HB3   H21  H   0  1  N  N  N  23.455  28.389  84.855  -3.709  -1.273   3.143  HB3   PG1  53  
#   #
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
PG1  S1   C2    SING  N  N   1  
PG1  S1   C5    SING  N  N   2  
PG1  C2   C3    SING  N  N   3  
PG1  C2   C9    SING  N  N   4  
PG1  C2   C10   SING  N  N   5  
PG1  C3   N4    SING  N  N   6  
PG1  C3   C11   SING  N  N   7  
PG1  C3   H12   SING  N  N   8  
PG1  N4   C5    SING  N  N   9  
PG1  N4   H11   SING  N  N  10  
PG1  C5   C6    SING  N  N  11  
PG1  C5   H10   SING  N  N  12  
PG1  C6   C7    SING  N  N  13  
PG1  C6   N14   SING  N  N  14  
PG1  C6   H9    SING  N  N  15  
PG1  C7   O8    DOUB  N  N  16  
PG1  C7   OG    SING  N  N  17  
PG1  C9   H14   SING  N  N  18  
PG1  C9   H15   SING  N  N  19  
PG1  C9   H16   SING  N  N  20  
PG1  C10  H17   SING  N  N  21  
PG1  C10  H18   SING  N  N  22  
PG1  C10  H19   SING  N  N  23  
PG1  C11  O12   DOUB  N  N  24  
PG1  C11  O13   SING  N  N  25  
PG1  N14  C15   SING  N  N  26  
PG1  N14  H8    SING  N  N  27  
PG1  C15  O16   DOUB  N  N  28  
PG1  C15  C17   SING  N  N  29  
PG1  C17  C18   SING  N  N  30  
PG1  C17  H6    SING  N  N  31  
PG1  C17  H7    SING  N  N  32  
PG1  C18  C19   DOUB  Y  N  33  
PG1  C18  C23   SING  Y  N  34  
PG1  C19  C20   SING  Y  N  35  
PG1  C19  H5    SING  N  N  36  
PG1  C20  C21   DOUB  Y  N  37  
PG1  C20  H4    SING  N  N  38  
PG1  C21  C22   SING  Y  N  39  
PG1  C21  H3    SING  N  N  40  
PG1  C22  C23   DOUB  Y  N  41  
PG1  C22  HC22  SING  N  N  42  
PG1  C23  H1    SING  N  N  43  
PG1  N    CA    SING  N  N  44  
PG1  N    H     SING  N  N  45  
PG1  N    H2    SING  N  N  46  
PG1  CA   CB    SING  N  N  47  
PG1  CA   C     SING  N  N  48  
PG1  CA   H22   SING  N  N  49  
PG1  CB   OG    SING  N  N  50  
PG1  CB   HB2   SING  N  N  51  
PG1  CB   HB3   SING  N  N  52  
PG1  C    O     DOUB  N  N  53  
PG1  C    OXT   SING  N  N  54  
#   #
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
PG1  SMILES            ACDLabs               10.04  "O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)Cc2ccccc2"  
PG1  SMILES_CANONICAL  CACTVS                3.341  "CC1(C)S[C@@H](N[C@H]1C([O-])=O)[C@H](NC(=O)Cc2ccccc2)C(=O)OC[C@H](N)C([O-])=O"  
PG1  SMILES            CACTVS                3.341  "CC1(C)S[CH](N[CH]1C([O-])=O)[CH](NC(=O)Cc2ccccc2)C(=O)OC[CH](N)C([O-])=O"  
PG1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OC[C@@H](C(=O)[O-])N)NC(=O)Cc2ccccc2)C(=O)[O-])C"  
PG1  SMILES            "OpenEye OEToolkits"  1.5.0  "CC1(C(NC(S1)C(C(=O)OCC(C(=O)[O-])N)NC(=O)Cc2ccccc2)C(=O)[O-])C"  
PG1  InChI             InChI                 1.03   "InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14-,15+/m0/s1"  
PG1  InChIKey          InChI                 1.03   USNINKBPBVKHHZ-CYUUQNCZSA-L  
#   #
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
PG1  "SYSTEMATIC NAME"  ACDLabs               10.04  "(2R,4S)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate"  
PG1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2R,4S)-2-[(1R)-2-[(2S)-2-amino-3-oxido-3-oxo-propoxy]-2-oxo-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
PG1  "Create component"    2002-10-07  RCSB  
PG1  "Modify descriptor"   2011-06-04  RCSB  
PG1  "Obsolete component"  2021-10-28  RCSB  
##
