data_E1U
#

_chem_comp.id                                   E1U
_chem_comp.name                                 "(2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H16 N2 O11 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-02
_chem_comp.pdbx_modified_date                   2020-09-18
_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                       414.199
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E1U
_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       6L0P
_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
E1U  O6P  O1   O  0  1  N  N  N   3.815  -7.718   2.214   4.666   0.044  -2.538  O6P  E1U   1  
E1U  P2   P1   P  0  1  N  N  N   3.165  -6.381   2.828   5.134  -0.178  -1.151  P2   E1U   2  
E1U  O7P  O2   O  0  1  N  N  N   4.172  -5.669   3.644   6.135  -1.439  -1.118  O7P  E1U   3  
E1U  O5P  O3   O  0  1  N  N  N   1.891  -6.733   3.452   5.907   1.134  -0.629  O5P  E1U   4  
E1U  OG   O4   O  0  1  N  N  N   2.775  -5.349   1.630   3.869  -0.471  -0.199  OG   E1U   5  
E1U  CB   C1   C  0  1  N  N  N   1.642  -4.471   1.874   2.922  -1.509  -0.461  CB   E1U   6  
E1U  CA   C2   C  0  1  N  N  S   1.433  -3.463   0.732   1.854  -1.512   0.635  CA   E1U   7  
E1U  C    C3   C  0  1  N  N  N   2.850  -2.934   0.295   2.518  -1.630   1.983  C    E1U   8  
E1U  O    O5   O  0  1  N  N  N   3.783  -2.785   1.132   3.276  -2.701   2.266  O    E1U   9  
E1U  OXT  O6   O  0  1  N  N  N   3.006  -2.711  -0.912   2.367  -0.762   2.809  OXT  E1U  10  
E1U  N    N1   N  0  1  N  N  N   0.820  -4.184  -0.410   1.089  -0.264   0.575  N    E1U  11  
E1U  C4A  C4   C  0  1  N  N  N  -0.233  -5.063  -0.699  -0.187  -0.298   0.369  C4A  E1U  12  
E1U  C4   C5   C  0  1  Y  N  N  -0.200  -5.952  -1.867  -0.958   0.960   0.309  C4   E1U  13  
E1U  C3   C6   C  0  1  Y  N  N   0.418  -5.648  -3.103  -0.325   2.203   0.467  C3   E1U  14  
E1U  O3   O7   O  0  1  N  N  N   1.012  -4.446  -3.248   1.013   2.275   0.684  O3   E1U  15  
E1U  C2   C7   C  0  1  Y  N  N   0.465  -6.499  -4.233  -1.092   3.358   0.396  C2   E1U  16  
E1U  C2A  C8   C  0  1  N  N  N   1.103  -6.168  -5.436  -0.430   4.702   0.563  C2A  E1U  17  
E1U  N1   N2   N  0  1  Y  N  N  -0.102  -7.767  -4.139  -2.390   3.294   0.185  N1   E1U  18  
E1U  C6   C9   C  0  1  Y  N  N  -0.693  -8.119  -3.008  -3.021   2.146   0.032  C6   E1U  19  
E1U  C5   C10  C  0  1  Y  N  N  -0.784  -7.281  -1.849  -2.340   0.947   0.087  C5   E1U  20  
E1U  C5A  C11  C  0  1  N  N  N  -1.457  -7.871  -0.715  -3.073  -0.357  -0.095  C5A  E1U  21  
E1U  O4P  O8   O  0  1  N  N  N  -2.569  -7.102  -0.137  -4.463  -0.097  -0.305  O4P  E1U  22  
E1U  P    P2   P  0  1  N  N  N  -2.935  -7.041   1.364  -5.548  -1.264  -0.537  P    E1U  23  
E1U  O3P  O9   O  0  1  N  N  N  -1.867  -6.315   2.059  -6.980  -0.607  -0.867  O3P  E1U  24  
E1U  O1P  O10  O  0  1  N  N  N  -4.217  -6.291   1.345  -5.122  -2.115  -1.670  O1P  E1U  25  
E1U  O2P  O11  O  0  1  N  N  N  -3.242  -8.439   1.865  -5.663  -2.162   0.794  O2P  E1U  26  
E1U  H1   H1   H  0  1  N  N  N   4.989  -6.153   3.632   6.481  -1.643  -0.239  H1   E1U  27  
E1U  H2   H2   H  0  1  N  N  N   1.737  -7.665   3.354   6.681   1.371  -1.157  H2   E1U  28  
E1U  H3   H3   H  0  1  N  N  N   1.818  -3.917   2.808   2.450  -1.334  -1.428  H3   E1U  29  
E1U  H4   H4   H  0  1  N  N  N   0.734  -5.084   1.976   3.432  -2.472  -0.474  H4   E1U  30  
E1U  H5   H5   H  0  1  N  N  N   0.802  -2.626   1.064   1.183  -2.358   0.485  H5   E1U  31  
E1U  H6   H6   H  0  1  N  N  N   4.567  -2.490   0.684   3.681  -2.733   3.143  H6   E1U  32  
E1U  H10  H10  H  0  1  N  N  N  -1.092  -5.087  -0.045  -0.689  -1.245   0.241  H10  E1U  33  
E1U  H11  H11  H  0  1  N  N  N   0.928  -3.951  -2.441   1.539   2.335  -0.125  H11  E1U  34  
E1U  H12  H12  H  0  1  N  N  N   1.039  -7.018  -6.132  -0.433   4.980   1.617  H12  E1U  35  
E1U  H13  H13  H  0  1  N  N  N   0.612  -5.291  -5.882   0.598   4.648   0.205  H13  E1U  36  
E1U  H14  H14  H  0  1  N  N  N   2.160  -5.935  -5.238  -0.977   5.450  -0.012  H14  E1U  37  
E1U  H15  H15  H  0  1  N  N  N  -1.136  -9.103  -2.955  -4.087   2.144  -0.139  H15  E1U  38  
E1U  H16  H16  H  0  1  N  N  N  -1.855  -8.846  -1.033  -2.668  -0.884  -0.959  H16  E1U  39  
E1U  H17  H17  H  0  1  N  N  N  -0.708  -8.021   0.077  -2.949  -0.972   0.796  H17  E1U  40  
E1U  H18  H18  H  0  1  N  N  N  -2.202  -5.483   2.374  -7.683  -1.253  -1.019  H18  E1U  41  
E1U  H19  H19  H  0  1  N  N  N  -4.171  -8.513   2.049  -5.939  -1.668   1.579  H19  E1U  42  
#   #
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
E1U  C2A  C2   SING  N  N   1  
E1U  C2   N1   DOUB  Y  N   2  
E1U  C2   C3   SING  Y  N   3  
E1U  N1   C6   SING  Y  N   4  
E1U  O3   C3   SING  N  N   5  
E1U  C3   C4   DOUB  Y  N   6  
E1U  C6   C5   DOUB  Y  N   7  
E1U  C4   C5   SING  Y  N   8  
E1U  C4   C4A  SING  N  N   9  
E1U  C5   C5A  SING  N  N  10  
E1U  OXT  C    DOUB  N  N  11  
E1U  C5A  O4P  SING  N  N  12  
E1U  C4A  N    DOUB  N  N  13  
E1U  N    CA   SING  N  N  14  
E1U  O4P  P    SING  N  N  15  
E1U  C    CA   SING  N  N  16  
E1U  C    O    SING  N  N  17  
E1U  CA   CB   SING  N  N  18  
E1U  O1P  P    DOUB  N  N  19  
E1U  P    O2P  SING  N  N  20  
E1U  P    O3P  SING  N  N  21  
E1U  OG   CB   SING  N  N  22  
E1U  OG   P2   SING  N  N  23  
E1U  O6P  P2   DOUB  N  N  24  
E1U  P2   O5P  SING  N  N  25  
E1U  P2   O7P  SING  N  N  26  
E1U  O7P  H1   SING  N  N  27  
E1U  O5P  H2   SING  N  N  28  
E1U  CB   H3   SING  N  N  29  
E1U  CB   H4   SING  N  N  30  
E1U  CA   H5   SING  N  N  31  
E1U  O    H6   SING  N  N  32  
E1U  C4A  H10  SING  N  N  33  
E1U  O3   H11  SING  N  N  34  
E1U  C2A  H12  SING  N  N  35  
E1U  C2A  H13  SING  N  N  36  
E1U  C2A  H14  SING  N  N  37  
E1U  C6   H15  SING  N  N  38  
E1U  C5A  H16  SING  N  N  39  
E1U  C5A  H17  SING  N  N  40  
E1U  O3P  H18  SING  N  N  41  
E1U  O2P  H19  SING  N  N  42  
#   #
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
E1U  InChI             InChI                 1.03   "InChI=1S/C11H16N2O11P2/c1-6-10(14)8(7(2-12-6)4-23-25(17,18)19)3-13-9(11(15)16)5-24-26(20,21)22/h2-3,9,14H,4-5H2,1H3,(H,15,16)(H2,17,18,19)(H2,20,21,22)/t9-/m0/s1"  
E1U  InChIKey          InChI                 1.03   OWXVBOWGCHCIMU-VIFPVBQESA-N  
E1U  SMILES_CANONICAL  CACTVS                3.385  "Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CO[P](O)(O)=O)C(O)=O)c1O"  
E1U  SMILES            CACTVS                3.385  "Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CO[P](O)(O)=O)C(O)=O)c1O"  
E1U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](COP(=O)(O)O)C(=O)O)O"  
E1U  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(COP(=O)(O)O)C(=O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          E1U
_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       "(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic 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
E1U  "Create component"  2019-10-02  PDBJ  
E1U  "Initial release"   2020-09-23  RCSB  
##
