data_G03
#

_chem_comp.id                                   G03
_chem_comp.name                                 "methyl (2S)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-methylsulfanyl-butanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H23 N2 O7 P S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-14
_chem_comp.pdbx_modified_date                   2021-01-22
_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                       394.380
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G03
_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       7CIG
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
G03  OAU  O1   O  0  1  N  N  N  -31.805   9.222  -21.398   4.177   1.134   2.188  OAU  G03   1  
G03  PAT  P1   P  0  1  N  N  N  -31.538   9.065  -22.919   4.090   1.009   0.585  PAT  G03   2  
G03  OAV  O2   O  0  1  N  N  N  -32.802   9.175  -23.738   3.472   2.232   0.027  OAV  G03   3  
G03  OAW  O3   O  0  1  N  N  N  -30.739   7.819  -23.181   5.571   0.831  -0.022  OAW  G03   4  
G03  OAS  O4   O  0  1  N  N  N  -30.704  10.362  -23.361   3.194  -0.271   0.195  OAS  G03   5  
G03  CAR  C1   C  0  1  N  N  N  -29.549  10.691  -22.697   1.800  -0.366   0.498  CAR  G03   6  
G03  CAQ  C2   C  0  1  Y  N  N  -29.362  12.125  -22.813   1.267  -1.684  -0.001  CAQ  G03   7  
G03  CAX  C3   C  0  1  Y  N  N  -28.264  12.559  -23.542   2.105  -2.582  -0.635  CAX  G03   8  
G03  NAY  N1   N  0  1  Y  N  N  -27.990  13.949  -23.693   1.648  -3.739  -1.076  NAY  G03   9  
G03  CAB  C4   C  0  1  Y  N  N  -28.764  14.868  -23.132   0.385  -4.087  -0.933  CAB  G03  10  
G03  CAA  C5   C  0  1  N  N  N  -28.405  16.318  -23.344  -0.085  -5.420  -1.455  CAA  G03  11  
G03  CAC  C6   C  0  1  Y  N  N  -29.855  14.466  -22.375  -0.516  -3.239  -0.306  CAC  G03  12  
G03  OAD  O5   O  0  1  N  N  N  -30.595  15.412  -21.788  -1.818  -3.602  -0.160  OAD  G03  13  
G03  CAE  C7   C  0  1  Y  N  N  -30.191  13.113  -22.222  -0.068  -2.013   0.175  CAE  G03  14  
G03  CAF  C8   C  0  1  N  N  N  -31.319  12.753  -21.483  -1.012  -1.063   0.867  CAF  G03  15  
G03  N    N2   N  0  1  N  N  N  -31.516  13.346  -20.166  -1.623  -0.170  -0.127  N    G03  16  
G03  CA   C9   C  0  1  N  N  S  -32.551  13.031  -19.174  -2.551   0.772   0.513  CA   G03  17  
G03  C    C10  C  0  1  N  N  N  -31.816  12.995  -17.839  -3.902   0.122   0.664  C    G03  18  
G03  O    O6   O  0  1  N  N  N  -30.630  12.669  -17.762  -4.074  -1.011   0.279  O    G03  19  
G03  OAN  O7   O  0  1  N  N  N  -32.608  13.273  -16.773  -4.914   0.800   1.227  OAN  G03  20  
G03  CAO  C11  C  0  1  N  N  N  -32.153  14.132  -15.701  -6.187   0.111   1.340  CAO  G03  21  
G03  CB   C12  C  0  1  N  N  N  -33.260  11.689  -19.418  -2.683   2.026  -0.354  CB   G03  22  
G03  CG   C13  C  0  1  N  N  N  -34.572  11.751  -18.597  -1.339   2.754  -0.406  CG   G03  23  
G03  SD   S1   S  0  1  N  N  N  -35.828  12.884  -19.295  -1.495   4.240  -1.434  SD   G03  24  
G03  CE   C14  C  0  1  N  N  N  -36.663  11.978  -20.604   0.171   4.955  -1.374  CE   G03  25  
G03  H1   H1   H  0  1  N  N  N  -32.733   9.362  -21.252   4.573   0.366   2.621  H1   G03  26  
G03  H2   H2   H  0  1  N  N  N  -31.178   7.293  -23.839   6.167   1.567   0.175  H2   G03  27  
G03  H3   H3   H  0  1  N  N  N  -29.634  10.410  -21.637   1.658  -0.302   1.577  H3   G03  28  
G03  H4   H4   H  0  1  N  N  N  -28.695  10.165  -23.149   1.266   0.450   0.011  H4   G03  29  
G03  H5   H5   H  0  1  N  N  N  -27.609  11.834  -24.001   3.147  -2.334  -0.772  H5   G03  30  
G03  H6   H6   H  0  1  N  N  N  -27.502  16.385  -23.969   0.024  -6.174  -0.675  H6   G03  31  
G03  H7   H7   H  0  1  N  N  N  -29.238  16.832  -23.846  -1.133  -5.347  -1.746  H7   G03  32  
G03  H8   H8   H  0  1  N  N  N  -28.213  16.794  -22.371   0.514  -5.703  -2.320  H8   G03  33  
G03  H9   H9   H  0  1  N  N  N  -31.304  15.005  -21.305  -2.003  -4.079   0.661  H9   G03  34  
G03  H10  H10  H  0  1  N  N  N  -32.199  13.013  -22.089  -1.792  -1.631   1.374  H10  G03  35  
G03  H11  H11  H  0  1  N  N  N  -33.303  13.833  -19.150  -2.169   1.049   1.495  H11  G03  36  
G03  H12  H12  H  0  1  N  N  N  -32.945  14.224  -14.943  -6.916   0.770   1.812  H12  G03  37  
G03  H13  H13  H  0  1  N  N  N  -31.253  13.698  -15.240  -6.539  -0.169   0.347  H13  G03  38  
G03  H14  H14  H  0  1  N  N  N  -31.915  15.127  -16.105  -6.062  -0.786   1.948  H14  G03  39  
G03  H15  H15  H  0  1  N  N  N  -33.483  11.562  -20.488  -2.980   1.740  -1.363  H15  G03  40  
G03  H16  H16  H  0  1  N  N  N  -32.631  10.855  -19.073  -3.438   2.686   0.073  H16  G03  41  
G03  H17  H17  H  0  1  N  N  N  -35.003  10.740  -18.555  -1.041   3.040   0.603  H17  G03  42  
G03  H18  H18  H  0  1  N  N  N  -34.328  12.089  -17.579  -0.584   2.094  -0.834  H18  G03  43  
G03  H19  H19  H  0  1  N  N  N  -37.433  12.618  -21.060   0.431   5.186  -0.341  H19  G03  44  
G03  H20  H20  H  0  1  N  N  N  -35.931  11.683  -21.370   0.888   4.240  -1.778  H20  G03  45  
G03  H21  H21  H  0  1  N  N  N  -37.136  11.078  -20.183   0.196   5.869  -1.968  H21  G03  46  
G03  H22  H22  H  0  1  N  N  N  -31.279  11.663  -21.344  -0.460  -0.470   1.597  H22  G03  47  
G03  H23  H23  H  0  1  N  N  N  -30.652  13.190  -19.687  -0.917   0.320  -0.655  H23  G03  48  
#   #
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
G03  OAV  PAT  DOUB  N  N   1  
G03  NAY  CAX  SING  Y  N   2  
G03  NAY  CAB  DOUB  Y  N   3  
G03  CAX  CAQ  DOUB  Y  N   4  
G03  OAS  PAT  SING  N  N   5  
G03  OAS  CAR  SING  N  N   6  
G03  CAA  CAB  SING  N  N   7  
G03  OAW  PAT  SING  N  N   8  
G03  CAB  CAC  SING  Y  N   9  
G03  PAT  OAU  SING  N  N  10  
G03  CAQ  CAR  SING  N  N  11  
G03  CAQ  CAE  SING  Y  N  12  
G03  CAC  CAE  DOUB  Y  N  13  
G03  CAC  OAD  SING  N  N  14  
G03  CAE  CAF  SING  N  N  15  
G03  CAF  N    SING  N  N  16  
G03  CE   SD   SING  N  N  17  
G03  N    CA   SING  N  N  18  
G03  CB   CA   SING  N  N  19  
G03  CB   CG   SING  N  N  20  
G03  SD   CG   SING  N  N  21  
G03  CA   C    SING  N  N  22  
G03  C    O    DOUB  N  N  23  
G03  C    OAN  SING  N  N  24  
G03  OAN  CAO  SING  N  N  25  
G03  OAU  H1   SING  N  N  26  
G03  OAW  H2   SING  N  N  27  
G03  CAR  H3   SING  N  N  28  
G03  CAR  H4   SING  N  N  29  
G03  CAX  H5   SING  N  N  30  
G03  CAA  H6   SING  N  N  31  
G03  CAA  H7   SING  N  N  32  
G03  CAA  H8   SING  N  N  33  
G03  OAD  H9   SING  N  N  34  
G03  CAF  H10  SING  N  N  35  
G03  CA   H11  SING  N  N  36  
G03  CAO  H12  SING  N  N  37  
G03  CAO  H13  SING  N  N  38  
G03  CAO  H14  SING  N  N  39  
G03  CB   H15  SING  N  N  40  
G03  CB   H16  SING  N  N  41  
G03  CG   H17  SING  N  N  42  
G03  CG   H18  SING  N  N  43  
G03  CE   H19  SING  N  N  44  
G03  CE   H20  SING  N  N  45  
G03  CE   H21  SING  N  N  46  
G03  CAF  H22  SING  N  N  47  
G03  N    H23  SING  N  N  48  
#   #
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
G03  InChI             InChI                 1.03   "InChI=1S/C14H23N2O7PS/c1-9-13(17)11(10(6-15-9)8-23-24(19,20)21)7-16-12(4-5-25-3)14(18)22-2/h6,12,16-17H,4-5,7-8H2,1-3H3,(H2,19,20,21)/t12-/m0/s1"  
G03  InChIKey          InChI                 1.03   XFBSUAILPATRCO-LBPRGKRZSA-N  
G03  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)[C@H](CCSC)NCc1c(O)c(C)ncc1CO[P](O)(O)=O"  
G03  SMILES            CACTVS                3.385  "COC(=O)[CH](CCSC)NCc1c(O)c(C)ncc1CO[P](O)(O)=O"  
G03  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCSC)C(=O)OC)O"  
G03  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCSC)C(=O)OC)O"  
#
_pdbx_chem_comp_identifier.comp_id          G03
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "methyl (2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-methylsulfanyl-butanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
G03  "Create component"  2020-07-14  PDBJ  
G03  "Initial release"   2021-01-27  RCSB  
##
