data_1IK
#

_chem_comp.id                                   1IK
_chem_comp.name                                 "(S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosphonopropanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H17 N6 O5 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-11
_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                       344.264
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1IK
_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       7OTX
_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
1IK  C02  C1   C  0  1  Y  N  N   -9.130  -49.697  132.161  -5.867   0.245  -0.632  C02  1IK   1  
1IK  C04  C2   C  0  1  Y  N  N   -7.890  -51.671  131.759  -4.899  -1.847  -0.757  C04  1IK   2  
1IK  C06  C3   C  0  1  Y  N  N   -6.659  -49.724  131.927  -3.697  -0.208   0.316  C06  1IK   3  
1IK  C07  C4   C  0  1  Y  N  N   -7.885  -48.972  132.151  -4.735   0.704   0.062  C07  1IK   4  
1IK  C09  C5   C  0  1  Y  N  N   -6.173  -47.559  132.198  -3.184   1.772   1.139  C09  1IK   5  
1IK  C11  C6   C  0  1  N  N  N   -4.111  -49.068  131.788  -1.456  -0.034   1.479  C11  1IK   6  
1IK  C12  C7   C  0  1  N  N  N   -3.285  -47.806  131.403  -0.420   0.026   0.354  C12  1IK   7  
1IK  C13  C8   C  0  1  N  N  N   -2.613  -47.878  129.970   0.914  -0.525   0.859  C13  1IK   8  
1IK  C15  C9   C  0  1  N  N  S   -4.250  -46.034  129.304   3.206  -0.989   0.229  C15  1IK   9  
1IK  C16  C10  C  0  1  N  N  N   -4.168  -44.730  130.174   3.223  -2.489   0.077  C16  1IK  10  
1IK  C19  C11  C  0  1  N  N  N   -4.880  -45.743  127.975   4.323  -0.377  -0.618  C19  1IK  11  
1IK  N01  N1   N  0  1  N  N  N  -10.399  -49.078  132.369  -6.920   1.098  -0.911  N01  1IK  12  
1IK  N03  N2   N  0  1  Y  N  N   -9.104  -51.047  131.962  -5.900  -1.026  -1.018  N03  1IK  13  
1IK  N05  N3   N  0  1  Y  N  N   -6.656  -51.083  131.729  -3.822  -1.463  -0.105  N05  1IK  14  
1IK  N08  N4   N  0  1  Y  N  N   -7.539  -47.621  132.315  -4.358   1.893   0.590  N08  1IK  15  
1IK  N10  N5   N  0  1  Y  N  N   -5.611  -48.815  131.963  -2.734   0.493   0.996  N10  1IK  16  
1IK  N14  N6   N  0  1  N  N  N   -2.825  -46.629  129.174   1.908  -0.467  -0.221  N14  1IK  17  
1IK  O17  O1   O  0  1  N  N  N   -3.563  -44.745  131.306   4.315  -3.186   0.428  O17  1IK  18  
1IK  O18  O2   O  0  1  N  N  N   -4.711  -43.629  129.763   2.255  -3.063  -0.361  O18  1IK  19  
1IK  O21  O3   O  0  1  N  N  N   -7.059  -46.092  126.446   4.550   1.673   1.130  O21  1IK  20  
1IK  O22  O4   O  0  1  N  N  N   -7.403  -45.749  128.918   5.655   2.043  -1.109  O22  1IK  21  
1IK  O23  O5   O  0  1  N  N  N   -6.444  -47.926  128.126   3.040   2.107  -0.845  O23  1IK  22  
1IK  P20  P1   P  0  1  N  N  N   -6.574  -46.428  127.847   4.397   1.419  -0.320  P20  1IK  23  
1IK  H1   H1   H  0  1  N  N  N   -7.918  -52.740  131.607  -4.968  -2.872  -1.089  H1   1IK  24  
1IK  H2   H2   H  0  1  N  N  N   -5.601  -46.647  132.278  -2.646   2.567   1.633  H2   1IK  25  
1IK  H3   H3   H  0  1  N  N  N   -3.979  -49.820  130.996  -1.587  -1.069   1.797  H3   1IK  26  
1IK  H4   H4   H  0  1  N  N  N   -3.716  -49.461  132.736  -1.111   0.564   2.323  H4   1IK  27  
1IK  H5   H5   H  0  1  N  N  N   -2.489  -47.674  132.150  -0.765  -0.572  -0.489  H5   1IK  28  
1IK  H6   H6   H  0  1  N  N  N   -3.956  -46.935  131.425  -0.289   1.061   0.036  H6   1IK  29  
1IK  H7   H7   H  0  1  N  N  N   -3.047  -48.725  129.419   1.259   0.073   1.703  H7   1IK  30  
1IK  H8   H8   H  0  1  N  N  N   -1.532  -48.037  130.095   0.784  -1.559   1.177  H8   1IK  31  
1IK  H9   H9   H  0  1  N  N  N   -4.877  -46.761  129.842   3.359  -0.729   1.276  H9   1IK  32  
1IK  H10  H10  H  0  1  N  N  N   -4.258  -46.186  127.183   5.276  -0.831  -0.345  H10  1IK  33  
1IK  H11  H11  H  0  1  N  N  N   -4.927  -44.653  127.837   4.122  -0.563  -1.674  H11  1IK  34  
1IK  H12  H12  H  0  1  N  N  N  -11.118  -49.772  132.335  -6.883   2.024  -0.627  H12  1IK  35  
1IK  H13  H13  H  0  1  N  N  N  -10.409  -48.631  133.264  -7.697   0.769  -1.391  H13  1IK  36  
1IK  H14  H14  H  0  1  N  N  N   -2.658  -46.838  128.210   2.001   0.473  -0.577  H14  1IK  37  
1IK  H16  H16  H  0  1  N  N  N   -3.608  -43.882  131.701   4.280  -4.145   0.312  H16  1IK  38  
1IK  H17  H17  H  0  1  N  N  N   -8.085  -45.229  128.509   5.756   2.998  -0.996  H17  1IK  39  
1IK  H18  H18  H  0  1  N  N  N   -6.696  -48.416  127.352   2.875   1.981  -1.790  H18  1IK  40  
#   #
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
1IK  O21  P20  DOUB  N  N   1  
1IK  P20  C19  SING  N  N   2  
1IK  P20  O23  SING  N  N   3  
1IK  P20  O22  SING  N  N   4  
1IK  C19  C15  SING  N  N   5  
1IK  N14  C15  SING  N  N   6  
1IK  N14  C13  SING  N  N   7  
1IK  C15  C16  SING  N  N   8  
1IK  O18  C16  DOUB  N  N   9  
1IK  C13  C12  SING  N  N  10  
1IK  C16  O17  SING  N  N  11  
1IK  C12  C11  SING  N  N  12  
1IK  N05  C04  DOUB  Y  N  13  
1IK  N05  C06  SING  Y  N  14  
1IK  C04  N03  SING  Y  N  15  
1IK  C11  N10  SING  N  N  16  
1IK  C06  N10  SING  Y  N  17  
1IK  C06  C07  DOUB  Y  N  18  
1IK  N03  C02  DOUB  Y  N  19  
1IK  N10  C09  SING  Y  N  20  
1IK  C07  C02  SING  Y  N  21  
1IK  C07  N08  SING  Y  N  22  
1IK  C02  N01  SING  N  N  23  
1IK  C09  N08  DOUB  Y  N  24  
1IK  C04  H1   SING  N  N  25  
1IK  C09  H2   SING  N  N  26  
1IK  C11  H3   SING  N  N  27  
1IK  C11  H4   SING  N  N  28  
1IK  C12  H5   SING  N  N  29  
1IK  C12  H6   SING  N  N  30  
1IK  C13  H7   SING  N  N  31  
1IK  C13  H8   SING  N  N  32  
1IK  C15  H9   SING  N  N  33  
1IK  C19  H10  SING  N  N  34  
1IK  C19  H11  SING  N  N  35  
1IK  N01  H12  SING  N  N  36  
1IK  N01  H13  SING  N  N  37  
1IK  N14  H14  SING  N  N  38  
1IK  O17  H16  SING  N  N  39  
1IK  O22  H17  SING  N  N  40  
1IK  O23  H18  SING  N  N  41  
#   #
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
1IK  InChI             InChI                 1.03   "InChI=1S/C11H17N6O5P/c12-9-8-10(15-5-14-9)17(6-16-8)3-1-2-13-7(11(18)19)4-23(20,21)22/h5-7,13H,1-4H2,(H,18,19)(H2,12,14,15)(H2,20,21,22)/t7-/m1/s1"  
1IK  InChIKey          InChI                 1.03   CFXXIYRDSBDIPF-SSDOTTSWSA-N  
1IK  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncnc2n(CCCN[C@H](C[P](O)(O)=O)C(O)=O)cnc12"  
1IK  SMILES            CACTVS                3.385  "Nc1ncnc2n(CCCN[CH](C[P](O)(O)=O)C(O)=O)cnc12"  
1IK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)CCCN[C@H](CP(=O)(O)O)C(=O)O)N"  
1IK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)CCCNC(CP(=O)(O)O)C(=O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          1IK
_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-[3-(6-aminopurin-9-yl)propylamino]-3-phosphono-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
1IK  "Create component"  2021-06-11  PDBE  
1IK  "Initial release"   2021-12-08  RCSB  
##
