data_1KK
#

_chem_comp.id                                   1KK
_chem_comp.name                                 "(S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H16 N5 O6 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-14
_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                       345.248
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1KK
_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       7OUT
_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
1KK  C02  C1   C  0  1  Y  N  N   -9.276  -49.649  131.910  -5.837   0.204  -0.624  C02  1KK   1  
1KK  C03  C2   C  0  1  Y  N  N   -8.078  -48.884  131.838  -4.698   0.702   0.030  C03  1KK   2  
1KK  C04  C3   C  0  1  Y  N  N   -6.832  -49.566  131.522  -3.664  -0.198   0.341  C04  1KK   3  
1KK  C06  C4   C  0  1  N  N  N   -4.337  -48.767  131.242  -1.415   0.040   1.476  C06  1KK   4  
1KK  C07  C5   C  0  1  N  N  N   -3.571  -47.424  131.388  -0.386   0.016   0.344  C07  1KK   5  
1KK  C08  C6   C  0  1  N  N  N   -2.660  -47.060  130.137   0.948  -0.508   0.877  C08  1KK   6  
1KK  C10  C7   C  0  1  N  N  S   -4.294  -45.414  129.223   3.197  -1.007   0.214  C10  1KK   7  
1KK  C11  C8   C  0  1  N  N  N   -4.804  -45.024  127.886   4.273  -0.340  -0.645  C11  1KK   8  
1KK  C16  C9   C  0  1  N  N  N   -3.391  -44.334  129.805   3.259  -2.501   0.026  C16  1KK   9  
1KK  C19  C10  C  0  1  Y  N  N   -6.437  -47.389  131.810  -3.134   1.831   1.021  C19  1KK  10  
1KK  C22  C11  C  0  1  Y  N  N   -7.974  -51.546  131.392  -4.887  -1.900  -0.604  C22  1KK  11  
1KK  N01  N1   N  0  1  N  N  N  -10.549  -49.114  132.207  -6.887   1.043  -0.955  N01  1KK  12  
1KK  N05  N2   N  0  1  Y  N  N   -5.847  -48.613  131.517  -2.693   0.542   0.965  N05  1KK  13  
1KK  N20  N3   N  0  1  Y  N  N   -7.788  -47.510  132.013  -4.310   1.922   0.472  N20  1KK  14  
1KK  N21  N4   N  0  1  Y  N  N   -6.776  -50.915  131.296  -3.801  -1.478   0.008  N21  1KK  15  
1KK  N23  N5   N  0  1  Y  N  N   -9.199  -50.980  131.687  -5.882  -1.091  -0.921  N23  1KK  16  
1KK  O09  O1   O  0  1  N  N  N   -3.468  -46.650  129.062   1.909  -0.531  -0.180  O09  1KK  17  
1KK  O13  O2   O  0  1  N  N  N   -6.385  -45.884  125.950   4.477   1.677   1.145  O13  1KK  18  
1KK  O14  O3   O  0  1  N  N  N   -7.406  -45.232  128.145   5.513   2.134  -1.111  O14  1KK  19  
1KK  O15  O4   O  0  1  N  N  N   -6.080  -47.329  128.073   2.904   2.106  -0.782  O15  1KK  20  
1KK  O17  O5   O  0  1  N  N  N   -3.433  -44.079  131.061   4.343  -3.183   0.428  O17  1KK  21  
1KK  O18  O6   O  0  1  N  N  N   -2.634  -43.710  129.018   2.333  -3.085  -0.485  O18  1KK  22  
1KK  P12  P1   P  0  1  N  N  N   -6.265  -45.946  127.455   4.296   1.451  -0.307  P12  1KK  23  
1KK  H1   H1   H  0  1  N  N  N   -4.201  -49.142  130.217  -1.550  -0.969   1.865  H1   1KK  24  
1KK  H2   H2   H  0  1  N  N  N   -3.920  -49.492  131.956  -1.061   0.693   2.274  H2   1KK  25  
1KK  H3   H3   H  0  1  N  N  N   -2.927  -47.488  132.278  -0.740  -0.637  -0.454  H3   1KK  26  
1KK  H4   H4   H  0  1  N  N  N   -4.308  -46.619  131.525  -0.251   1.025  -0.046  H4   1KK  27  
1KK  H5   H5   H  0  1  N  N  N   -2.078  -47.945  129.840   1.302   0.144   1.676  H5   1KK  28  
1KK  H6   H6   H  0  1  N  N  N   -1.974  -46.245  130.410   0.813  -1.517   1.267  H6   1KK  29  
1KK  H7   H7   H  0  1  N  N  N   -5.132  -45.606  129.909   3.368  -0.765   1.263  H7   1KK  30  
1KK  H8   H8   H  0  1  N  N  N   -4.024  -45.217  127.135   5.246  -0.768  -0.406  H8   1KK  31  
1KK  H9   H9   H  0  1  N  N  N   -5.047  -43.951  127.894   4.051  -0.507  -1.699  H9   1KK  32  
1KK  H10  H10  H  0  1  N  N  N   -5.897  -46.456  131.870  -2.588   2.654   1.458  H10  1KK  33  
1KK  H11  H11  H  0  1  N  N  N   -7.969  -52.612  131.218  -4.964  -2.945  -0.864  H11  1KK  34  
1KK  H12  H12  H  0  1  N  N  N  -11.228  -49.848  132.205  -6.841   1.986  -0.737  H12  1KK  35  
1KK  H13  H13  H  0  1  N  N  N  -10.527  -48.683  133.109  -7.668   0.687  -1.407  H13  1KK  36  
1KK  H14  H14  H  0  1  N  N  N   -7.995  -44.872  127.493   5.586   3.088  -0.977  H14  1KK  37  
1KK  H15  H15  H  0  1  N  N  N   -6.066  -47.984  127.385   2.720   1.996  -1.725  H15  1KK  38  
1KK  H16  H16  H  0  1  N  N  N   -2.824  -43.378  131.263   4.337  -4.140   0.286  H16  1KK  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
1KK  O13  P12  DOUB  N  N   1  
1KK  P12  C11  SING  N  N   2  
1KK  P12  O15  SING  N  N   3  
1KK  P12  O14  SING  N  N   4  
1KK  C11  C10  SING  N  N   5  
1KK  O18  C16  DOUB  N  N   6  
1KK  O09  C10  SING  N  N   7  
1KK  O09  C08  SING  N  N   8  
1KK  C10  C16  SING  N  N   9  
1KK  C16  O17  SING  N  N  10  
1KK  C08  C07  SING  N  N  11  
1KK  C06  C07  SING  N  N  12  
1KK  C06  N05  SING  N  N  13  
1KK  N21  C22  DOUB  Y  N  14  
1KK  N21  C04  SING  Y  N  15  
1KK  C22  N23  SING  Y  N  16  
1KK  N05  C04  SING  Y  N  17  
1KK  N05  C19  SING  Y  N  18  
1KK  C04  C03  DOUB  Y  N  19  
1KK  N23  C02  DOUB  Y  N  20  
1KK  C19  N20  DOUB  Y  N  21  
1KK  C03  C02  SING  Y  N  22  
1KK  C03  N20  SING  Y  N  23  
1KK  C02  N01  SING  N  N  24  
1KK  C06  H1   SING  N  N  25  
1KK  C06  H2   SING  N  N  26  
1KK  C07  H3   SING  N  N  27  
1KK  C07  H4   SING  N  N  28  
1KK  C08  H5   SING  N  N  29  
1KK  C08  H6   SING  N  N  30  
1KK  C10  H7   SING  N  N  31  
1KK  C11  H8   SING  N  N  32  
1KK  C11  H9   SING  N  N  33  
1KK  C19  H10  SING  N  N  34  
1KK  C22  H11  SING  N  N  35  
1KK  N01  H12  SING  N  N  36  
1KK  N01  H13  SING  N  N  37  
1KK  O14  H14  SING  N  N  38  
1KK  O15  H15  SING  N  N  39  
1KK  O17  H16  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
1KK  InChI             InChI                 1.03   "InChI=1S/C11H16N5O6P/c12-9-8-10(14-5-13-9)16(6-15-8)2-1-3-22-7(11(17)18)4-23(19,20)21/h5-7H,1-4H2,(H,17,18)(H2,12,13,14)(H2,19,20,21)/t7-/m1/s1"  
1KK  InChIKey          InChI                 1.03   XOIURUPPHSOSSY-SSDOTTSWSA-N  
1KK  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncnc2n(CCCO[C@H](C[P](O)(O)=O)C(O)=O)cnc12"  
1KK  SMILES            CACTVS                3.385  "Nc1ncnc2n(CCCO[CH](C[P](O)(O)=O)C(O)=O)cnc12"  
1KK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)CCCO[C@H](CP(=O)(O)O)C(=O)O)N"  
1KK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)CCCOC(CP(=O)(O)O)C(=O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          1KK
_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)propoxy]-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
1KK  "Create component"  2021-06-14  PDBE  
1KK  "Initial release"   2021-12-08  RCSB  
##
