data_1I1
#

_chem_comp.id                                   1I1
_chem_comp.name                                 "((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H16 N7 O5 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-10
_chem_comp.pdbx_modified_date                   2021-12-03
_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                       345.252
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1I1
_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       7OTA
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
1I1  C02  C1   C  0  1  Y  N  N  -6.257  -50.099  131.048  -6.074  -0.757  -0.468  C02  1I1   1  
1I1  C04  C2   C  0  1  Y  N  N  -4.466  -51.347  130.315  -4.603  -2.438   0.112  C04  1I1   2  
1I1  C06  C3   C  0  1  Y  N  N  -4.241  -49.037  130.312  -3.868  -0.277   0.378  C06  1I1   3  
1I1  C07  C4   C  0  1  Y  N  N  -5.524  -48.923  130.808  -5.102   0.191  -0.104  C07  1I1   4  
1I1  C09  C5   C  0  1  Y  N  N  -4.705  -46.935  130.564  -3.885   1.928   0.347  C09  1I1   5  
1I1  C11  C6   C  0  1  N  N  N  -2.457  -47.420  129.684  -1.755   0.862   1.181  C11  1I1   6  
1I1  C12  C7   C  0  1  N  N  N  -2.444  -47.362  128.157  -0.760   0.729   0.025  C12  1I1   7  
1I1  C14  C8   C  0  1  N  N  S  -1.897  -45.038  128.354   1.594   0.625  -0.529  C14  1I1   8  
1I1  C15  C9   C  0  1  N  N  N  -0.556  -44.855  127.638   1.874   2.005  -1.127  C15  1I1   9  
1I1  C17  C10  C  0  1  N  N  N  -2.637  -43.698  128.476   2.874   0.047   0.019  C17  1I1  10  
1I1  N01  N1   N  0  1  N  N  N  -7.609  -50.022  131.570  -7.308  -0.356  -0.949  N01  1I1  11  
1I1  N03  N2   N  0  1  Y  N  N  -5.701  -51.274  130.792  -5.778  -2.046  -0.346  N03  1I1  12  
1I1  N05  N3   N  0  1  Y  N  N  -3.747  -50.264  130.078  -3.665  -1.587   0.470  N05  1I1  13  
1I1  N08  N4   N  0  1  Y  N  N  -5.774  -47.611  130.951  -5.046   1.544  -0.097  N08  1I1  14  
1I1  N10  N5   N  0  1  Y  N  N  -3.771  -47.786  130.175  -3.121   0.841   0.654  N10  1I1  15  
1I1  N13  N6   N  0  1  N  N  N  -2.738  -46.018  127.678   0.610   0.750   0.554  N13  1I1  16  
1I1  N18  N7   N  0  1  N  N  N  -3.190  -42.963  127.341   3.925  -0.160  -0.799  N18  1I1  17  
1I1  O16  O1   O  0  1  N  N  N  -0.528  -45.628  126.471   2.498   2.833  -0.144  O16  1I1  18  
1I1  O20  O2   O  0  1  N  N  N  -4.121  -42.673  124.905   6.308  -0.916  -1.294  O20  1I1  19  
1I1  O21  O3   O  0  1  N  N  N  -1.729  -43.151  125.174   5.899   0.184   0.941  O21  1I1  20  
1I1  O22  O4   O  0  1  N  N  N  -3.402  -44.928  125.574   5.023  -2.241   0.427  O22  1I1  21  
1I1  O23  O5   O  0  1  N  N  N  -2.772  -43.233  129.556   2.957  -0.233   1.196  O23  1I1  22  
1I1  P19  P1   P  0  1  N  N  N  -3.107  -43.452  125.708   5.317  -0.789  -0.203  P19  1I1  23  
1I1  H1   H1   H  0  1  N  N  N  -4.036  -52.317  130.115  -4.404  -3.497   0.195  H1   1I1  24  
1I1  H2   H2   H  0  1  N  N  N  -4.610  -45.859  130.566  -3.571   2.955   0.456  H2   1I1  25  
1I1  H3   H3   H  0  1  N  N  N  -1.725  -48.168  130.023  -1.619   0.032   1.874  H3   1I1  26  
1I1  H4   H4   H  0  1  N  N  N  -2.185  -46.432  130.085  -1.581   1.803   1.703  H4   1I1  27  
1I1  H5   H5   H  0  1  N  N  N  -3.202  -48.056  127.765  -0.933  -0.212  -0.497  H5   1I1  28  
1I1  H6   H6   H  0  1  N  N  N  -1.450  -47.662  127.795  -0.895   1.559  -0.668  H6   1I1  29  
1I1  H7   H7   H  0  1  N  N  N  -1.687  -45.397  129.372   1.201  -0.034  -1.303  H7   1I1  30  
1I1  H8   H8   H  0  1  N  N  N   0.259  -45.172  128.305   2.535   1.901  -1.988  H8   1I1  31  
1I1  H9   H9   H  0  1  N  N  N  -0.424  -43.795  127.376   0.935   2.461  -1.443  H9   1I1  32  
1I1  H10  H10  H  0  1  N  N  N  -7.978  -50.945  131.678  -7.511   0.589  -1.038  H10  1I1  33  
1I1  H11  H11  H  0  1  N  N  N  -7.598  -49.561  132.457  -7.971  -1.019  -1.197  H11  1I1  34  
1I1  H12  H12  H  0  1  N  N  N  -2.567  -45.975  126.694   0.775   1.584   1.097  H12  1I1  35  
1I1  H14  H14  H  0  1  N  N  N  -3.657  -42.101  127.538   3.858   0.064  -1.741  H14  1I1  36  
1I1  H15  H15  H  0  1  N  N  N   0.306  -45.510  126.032   2.704   3.725  -0.455  H15  1I1  37  
1I1  H16  H16  H  0  1  N  N  N  -1.796  -42.539  124.451   6.723  -0.127   1.339  H16  1I1  38  
1I1  H17  H17  H  0  1  N  N  N  -4.160  -45.050  125.015   4.381  -2.234   1.150  H17  1I1  39  
#   #
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
1I1  O20  P19  DOUB  N  N   1  
1I1  O21  P19  SING  N  N   2  
1I1  O22  P19  SING  N  N   3  
1I1  P19  N18  SING  N  N   4  
1I1  O16  C15  SING  N  N   5  
1I1  N18  C17  SING  N  N   6  
1I1  C15  C14  SING  N  N   7  
1I1  N13  C12  SING  N  N   8  
1I1  N13  C14  SING  N  N   9  
1I1  C12  C11  SING  N  N  10  
1I1  C14  C17  SING  N  N  11  
1I1  C17  O23  DOUB  N  N  12  
1I1  C11  N10  SING  N  N  13  
1I1  N05  C06  DOUB  Y  N  14  
1I1  N05  C04  SING  Y  N  15  
1I1  N10  C06  SING  Y  N  16  
1I1  N10  C09  SING  Y  N  17  
1I1  C06  C07  SING  Y  N  18  
1I1  C04  N03  DOUB  Y  N  19  
1I1  C09  N08  DOUB  Y  N  20  
1I1  N03  C02  SING  Y  N  21  
1I1  C07  N08  SING  Y  N  22  
1I1  C07  C02  DOUB  Y  N  23  
1I1  C02  N01  SING  N  N  24  
1I1  C04  H1   SING  N  N  25  
1I1  C09  H2   SING  N  N  26  
1I1  C11  H3   SING  N  N  27  
1I1  C11  H4   SING  N  N  28  
1I1  C12  H5   SING  N  N  29  
1I1  C12  H6   SING  N  N  30  
1I1  C14  H7   SING  N  N  31  
1I1  C15  H8   SING  N  N  32  
1I1  C15  H9   SING  N  N  33  
1I1  N01  H10  SING  N  N  34  
1I1  N01  H11  SING  N  N  35  
1I1  N13  H12  SING  N  N  36  
1I1  N18  H14  SING  N  N  37  
1I1  O16  H15  SING  N  N  38  
1I1  O21  H16  SING  N  N  39  
1I1  O22  H17  SING  N  N  40  
#   #
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
1I1  InChI             InChI                 1.03   "InChI=1S/C10H16N7O5P/c11-8-7-9(14-4-13-8)17(5-15-7)2-1-12-6(3-18)10(19)16-23(20,21)22/h4-6,12,18H,1-3H2,(H2,11,13,14)(H3,16,19,20,21,22)/t6-/m0/s1"  
1I1  InChIKey          InChI                 1.03   HTTMPVFKQATMIS-LURJTMIESA-N  
1I1  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncnc2n(CCN[C@@H](CO)C(=O)N[P](O)(O)=O)cnc12"  
1I1  SMILES            CACTVS                3.385  "Nc1ncnc2n(CCN[CH](CO)C(=O)N[P](O)(O)=O)cnc12"  
1I1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)CCN[C@@H](CO)C(=O)NP(=O)(O)O)N"  
1I1  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)CCNC(CO)C(=O)NP(=O)(O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          1I1
_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-[2-(6-aminopurin-9-yl)ethylamino]-3-oxidanyl-propanoyl]amino]phosphonic 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
1I1  "Create component"  2021-06-10  PDBE  
1I1  "Initial release"   2021-12-08  RCSB  
##
