data_OEJ
#

_chem_comp.id                                   OEJ
_chem_comp.name                                 "2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H17 N5 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-24
_chem_comp.pdbx_modified_date                   2019-09-27
_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                       447.400
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OEJ
_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       6PFD
_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
OEJ  C14  C1   C  0  1  N  N  N  240.028  88.000  214.159   1.755  -0.363   0.346  C14  OEJ   1  
OEJ  C13  C2   C  0  1  Y  N  N  239.247  91.735  213.803  -1.286   1.316   1.773  C13  OEJ   2  
OEJ  C1   C3   C  0  1  Y  N  N  236.312  94.538  212.615  -5.891   0.858  -0.636  C1   OEJ   3  
OEJ  C6   C4   C  0  1  Y  N  N  238.298  95.151  213.460  -4.795   2.166   0.819  C6   OEJ   4  
OEJ  C5   C5   C  0  1  Y  N  N  237.826  94.134  214.255  -4.482   0.908   1.171  C5   OEJ   5  
OEJ  C4   C6   C  0  1  N  N  N  234.313  93.593  212.127  -6.694  -0.998  -1.758  C4   OEJ   6  
OEJ  C3   C7   C  0  1  N  N  N  235.521  92.735  214.037  -5.255  -1.375   0.067  C3   OEJ   7  
OEJ  C2   C8   C  0  1  Y  N  N  236.558  93.740  213.704  -5.177   0.025   0.236  C2   OEJ   8  
OEJ  C7   C9   C  0  1  N  N  N  238.550  93.545  215.444  -3.587   0.489   2.309  C7   OEJ   9  
OEJ  C10  C10  C  0  1  Y  N  N  239.342  89.799  215.823  -0.535  -1.196   0.865  C10  OEJ  10  
OEJ  C11  C11  C  0  1  Y  N  N  239.653  89.421  214.492   0.384  -0.145   0.853  C11  OEJ  11  
OEJ  C12  C12  C  0  1  Y  N  N  239.599  90.407  213.482  -0.003   1.117   1.306  C12  OEJ  12  
OEJ  C15  C13  C  0  1  Y  N  N  240.708  85.887  215.429   3.963   0.422  -0.028  C15  OEJ  13  
OEJ  C16  C14  C  0  1  Y  N  N  239.739  84.997  215.957   4.516  -0.842   0.126  C16  OEJ  14  
OEJ  C17  C15  C  0  1  Y  N  N  240.023  83.637  216.196   5.839  -1.071  -0.245  C17  OEJ  15  
OEJ  C18  C16  C  0  1  Y  N  N  241.312  83.153  215.898   6.610  -0.031  -0.771  C18  OEJ  16  
OEJ  C19  C17  C  0  1  Y  N  N  242.291  84.019  215.379   6.066   1.224  -0.926  C19  OEJ  17  
OEJ  C20  C18  C  0  1  Y  N  N  242.022  85.389  215.140   4.740   1.463  -0.557  C20  OEJ  18  
OEJ  C21  C19  C  0  1  N  N  N  243.158  86.219  214.579   4.158   2.809  -0.724  C21  OEJ  19  
OEJ  C22  C20  C  0  1  N  N  N  238.974  82.709  216.750   6.429  -2.418  -0.081  C22  OEJ  20  
OEJ  C8   C21  C  0  1  Y  N  N  238.935  92.108  215.130  -2.188   0.267   1.792  C8   OEJ  21  
OEJ  C9   C22  C  0  1  Y  N  N  238.986  91.128  216.142  -1.813  -0.986   1.339  C9   OEJ  22  
OEJ  N1   N1   N  0  1  N  N  N  235.195  94.495  211.795  -6.630   0.305  -1.610  N1   OEJ  23  
OEJ  N2   N2   N  0  1  N  N  N  234.447  92.720  213.219  -6.021  -1.855  -0.939  N2   OEJ  24  
OEJ  N3   N3   N  0  1  Y  N  N  237.373  95.396  212.467  -5.642   2.146  -0.261  N3   OEJ  25  
OEJ  N4   N4   N  0  1  N  N  N  233.131  93.385  211.449  -7.465  -1.514  -2.769  N4   OEJ  26  
OEJ  N5   N5   N  0  1  N  N  N  240.328  87.253  215.242   2.640   0.654   0.336  N5   OEJ  27  
OEJ  O1   O1   O  0  1  N  N  N  235.622  91.962  214.990  -4.648  -2.130   0.807  O1   OEJ  28  
OEJ  O2   O2   O  0  1  N  N  N  240.052  87.609  212.991   2.087  -1.461  -0.057  O2   OEJ  29  
OEJ  O3   O3   O  0  1  N  N  N  244.396  85.806  214.985   4.871   3.782  -1.324  O3   OEJ  30  
OEJ  O4   O4   O  0  1  N  N  N  242.992  87.172  213.819   3.035   3.039  -0.320  O4   OEJ  31  
OEJ  O5   O5   O  0  1  N  N  N  238.701  81.638  216.215   5.760  -3.322   0.377  O5   OEJ  32  
OEJ  O6   O6   O  0  1  N  N  N  238.348  83.154  217.878   7.708  -2.641  -0.439  O6   OEJ  33  
OEJ  H1   H1   H  0  1  N  N  N  239.215  92.479  213.021  -1.586   2.290   2.128  H1   OEJ  34  
OEJ  H2   H2   H  0  1  N  N  N  239.236  95.671  213.591  -4.440   3.058   1.314  H2   OEJ  35  
OEJ  H3   H3   H  0  1  N  N  N  239.457  94.132  215.651  -3.573   1.271   3.068  H3   OEJ  36  
OEJ  H4   H4   H  0  1  N  N  N  237.891  93.566  216.324  -3.964  -0.435   2.746  H4   OEJ  37  
OEJ  H5   H5   H  0  1  N  N  N  239.378  89.057  216.607  -0.243  -2.174   0.511  H5   OEJ  38  
OEJ  H6   H6   H  0  1  N  N  N  239.828  90.143  212.460   0.700   1.937   1.291  H6   OEJ  39  
OEJ  H7   H7   H  0  1  N  N  N  238.752  85.373  216.183   3.921  -1.646   0.534  H7   OEJ  40  
OEJ  H8   H8   H  0  1  N  N  N  241.549  82.113  216.069   7.635  -0.213  -1.057  H8   OEJ  41  
OEJ  H9   H9   H  0  1  N  N  N  243.273  83.629  215.157   6.666   2.025  -1.333  H9   OEJ  42  
OEJ  H10  H10  H  0  1  N  N  N  238.753  91.394  217.162  -2.525  -1.798   1.348  H10  OEJ  43  
OEJ  H11  H11  H  0  1  N  N  N  233.717  92.060  213.398  -6.092  -2.813  -1.078  H11  OEJ  44  
OEJ  H12  H12  H  0  1  N  N  N  237.461  96.089  211.752  -6.009   2.932  -0.694  H12  OEJ  45  
OEJ  H13  H13  H  0  1  N  N  N  232.908  93.944  210.650  -7.525  -2.474  -2.892  H13  OEJ  46  
OEJ  H14  H14  H  0  1  N  N  N  232.497  92.675  211.756  -7.951  -0.918  -3.361  H14  OEJ  47  
OEJ  H15  H15  H  0  1  N  N  N  240.273  87.765  216.099   2.354   1.547   0.583  H15  OEJ  48  
OEJ  H16  H16  H  0  1  N  N  N  245.060  86.361  214.593   4.447   4.647  -1.411  H16  OEJ  49  
OEJ  H17  H17  H  0  1  N  N  N  237.700  82.516  218.154   8.049  -3.537  -0.314  H17  OEJ  50  
#   #
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
OEJ  N4   C4   SING  N  N   1  
OEJ  N1   C4   DOUB  N  N   2  
OEJ  N1   C1   SING  N  N   3  
OEJ  C4   N2   SING  N  N   4  
OEJ  N3   C1   SING  Y  N   5  
OEJ  N3   C6   SING  Y  N   6  
OEJ  C1   C2   DOUB  Y  N   7  
OEJ  O2   C14  DOUB  N  N   8  
OEJ  N2   C3   SING  N  N   9  
OEJ  C6   C5   DOUB  Y  N  10  
OEJ  C12  C13  DOUB  Y  N  11  
OEJ  C12  C11  SING  Y  N  12  
OEJ  C2   C3   SING  N  N  13  
OEJ  C2   C5   SING  Y  N  14  
OEJ  C13  C8   SING  Y  N  15  
OEJ  O4   C21  DOUB  N  N  16  
OEJ  C3   O1   DOUB  N  N  17  
OEJ  C14  C11  SING  N  N  18  
OEJ  C14  N5   SING  N  N  19  
OEJ  C5   C7   SING  N  N  20  
OEJ  C11  C10  DOUB  Y  N  21  
OEJ  C21  O3   SING  N  N  22  
OEJ  C21  C20  SING  N  N  23  
OEJ  C8   C7   SING  N  N  24  
OEJ  C8   C9   DOUB  Y  N  25  
OEJ  C20  C19  DOUB  Y  N  26  
OEJ  C20  C15  SING  Y  N  27  
OEJ  N5   C15  SING  N  N  28  
OEJ  C19  C18  SING  Y  N  29  
OEJ  C15  C16  DOUB  Y  N  30  
OEJ  C10  C9   SING  Y  N  31  
OEJ  C18  C17  DOUB  Y  N  32  
OEJ  C16  C17  SING  Y  N  33  
OEJ  C17  C22  SING  N  N  34  
OEJ  O5   C22  DOUB  N  N  35  
OEJ  C22  O6   SING  N  N  36  
OEJ  C13  H1   SING  N  N  37  
OEJ  C6   H2   SING  N  N  38  
OEJ  C7   H3   SING  N  N  39  
OEJ  C7   H4   SING  N  N  40  
OEJ  C10  H5   SING  N  N  41  
OEJ  C12  H6   SING  N  N  42  
OEJ  C16  H7   SING  N  N  43  
OEJ  C18  H8   SING  N  N  44  
OEJ  C19  H9   SING  N  N  45  
OEJ  C9   H10  SING  N  N  46  
OEJ  N2   H11  SING  N  N  47  
OEJ  N3   H12  SING  N  N  48  
OEJ  N4   H13  SING  N  N  49  
OEJ  N4   H14  SING  N  N  50  
OEJ  N5   H15  SING  N  N  51  
OEJ  O3   H16  SING  N  N  52  
OEJ  O6   H17  SING  N  N  53  
#   #
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
OEJ  SMILES            ACDLabs               12.01  "C(c1ccc(cc1)Cc2cnc3c2C(=O)NC(=N3)N)(Nc4cc(C(O)=O)ccc4C(O)=O)=O"  
OEJ  InChI             InChI                 1.03   "InChI=1S/C22H17N5O6/c23-22-26-17-16(19(29)27-22)13(9-24-17)7-10-1-3-11(4-2-10)18(28)25-15-8-12(20(30)31)5-6-14(15)21(32)33/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H,32,33)(H4,23,24,26,27,29)"  
OEJ  InChIKey          InChI                 1.03   UKZJDHHDTGYQBX-UHFFFAOYSA-N  
OEJ  SMILES_CANONICAL  CACTVS                3.385  "NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C(O)=O)c2C(=O)N1"  
OEJ  SMILES            CACTVS                3.385  "NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C(O)=O)c2C(=O)N1"  
OEJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C(=O)O"  
OEJ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C(=O)O"  
#   #
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
OEJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid"  
OEJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]terephthalic 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
OEJ  "Create component"  2019-06-24  RCSB  
OEJ  "Initial release"   2019-10-02  RCSB  
##
