data_KF7
#

_chem_comp.id                                   KF7
_chem_comp.name                                 "[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H20 N3 O3 P S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-29
_chem_comp.pdbx_modified_date                   2019-11-01
_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                       425.441
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KF7
_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       6N7Z
_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
KF7  OAD  O1   O  0  1  N  N  N  8.647  73.100  24.328  -4.609   0.067   1.582  OAD  KF7   1  
KF7  CAM  C1   C  0  1  Y  N  N  3.250  74.489  27.246   3.468  -0.500  -0.177  CAM  KF7   2  
KF7  CAO  C2   C  0  1  Y  N  N  3.149  75.850  27.356   4.617   0.431  -0.164  CAO  KF7   3  
KF7  CAL  C3   C  0  1  Y  N  N  4.315  73.757  26.849   2.192  -0.122  -0.106  CAL  KF7   4  
KF7  NAB  N1   N  0  1  N  N  N  6.243  71.793  26.116  -0.864   0.006   0.019  NAB  KF7   5  
KF7  CAP  C4   C  0  1  Y  N  N  1.933  76.432  27.745   5.920  -0.062  -0.248  CAP  KF7   6  
KF7  CAQ  C5   C  0  1  Y  N  N  1.756  77.810  27.857   6.987   0.812  -0.236  CAQ  KF7   7  
KF7  CAR  C6   C  0  1  Y  N  N  2.796  78.667  27.590   6.768   2.175  -0.140  CAR  KF7   8  
KF7  CAW  C7   C  0  1  N  N  N  2.592  80.044  27.698   7.938   3.124  -0.128  CAW  KF7   9  
KF7  CAS  C8   C  0  1  Y  N  N  4.017  78.130  27.201   5.478   2.670  -0.057  CAS  KF7  10  
KF7  CAT  C9   C  0  1  Y  N  N  4.195  76.744  27.072   4.402   1.807  -0.073  CAT  KF7  11  
KF7  SAN  S1   S  0  1  Y  N  N  2.025  73.391  27.544   3.609  -2.244  -0.295  SAN  KF7  12  
KF7  C5   C10  C  0  1  Y  N  N  4.124  72.393  26.810   1.239  -1.211  -0.136  C5   KF7  13  
KF7  C6   C11  C  0  1  Y  N  N  2.869  72.020  27.170   1.865  -2.457  -0.237  C6   KF7  14  
KF7  N1   N2   N  0  1  Y  N  N  2.479  70.729  27.192   1.111  -3.563  -0.277  N1   KF7  15  
KF7  C2   C12  C  0  1  Y  N  N  3.376  69.721  26.841  -0.199  -3.492  -0.222  C2   KF7  16  
KF7  N3   N3   N  0  1  Y  N  N  4.664  70.103  26.474  -0.839  -2.341  -0.126  N3   KF7  17  
KF7  C4   C13  C  0  1  Y  N  N  4.997  71.412  26.463  -0.181  -1.192  -0.082  C4   KF7  18  
KF7  CAC  C14  C  0  1  N  N  S  7.212  70.906  25.436  -2.327   0.023  -0.051  CAC  KF7  19  
KF7  PAA  P1   P  0  1  N  N  N  7.920  71.857  23.974  -3.012   0.270   1.621  PAA  KF7  20  
KF7  OAE  O2   O  0  1  N  N  N  6.669  72.239  23.029  -2.700   1.640   2.084  OAE  KF7  21  
KF7  OAU  O3   O  0  1  N  N  N  8.805  70.808  23.133  -2.360  -0.800   2.632  OAU  KF7  22  
KF7  CAV  C15  C  0  1  N  N  N  8.334  70.489  26.413  -2.782   1.165  -0.962  CAV  KF7  23  
KF7  CAX  C16  C  0  1  Y  N  N  7.807  70.285  27.692  -4.277   1.101  -1.140  CAX  KF7  24  
KF7  CAY  C17  C  0  1  Y  N  N  7.734  71.346  28.598  -4.825   0.248  -2.079  CAY  KF7  25  
KF7  CAZ  C18  C  0  1  Y  N  N  7.194  71.148  29.868  -6.197   0.190  -2.242  CAZ  KF7  26  
KF7  CBA  C19  C  0  1  Y  N  N  6.725  69.891  30.240  -7.020   0.984  -1.465  CBA  KF7  27  
KF7  CBB  C20  C  0  1  Y  N  N  6.799  68.833  29.338  -6.471   1.836  -0.525  CBB  KF7  28  
KF7  CBC  C21  C  0  1  Y  N  N  7.335  69.026  28.066  -5.100   1.891  -0.359  CBC  KF7  29  
KF7  H1   H1   H  0  1  N  N  N  8.218  73.845  23.922  -5.041   0.184   2.439  H1   KF7  30  
KF7  H2   H2   H  0  1  N  N  N  5.256  74.213  26.579   1.893   0.913  -0.032  H2   KF7  31  
KF7  H3   H3   H  0  1  N  N  N  6.686  72.081  26.965  -0.374   0.835   0.135  H3   KF7  32  
KF7  H4   H4   H  0  1  N  N  N  1.098  75.784  27.967   6.092  -1.126  -0.323  H4   KF7  33  
KF7  H5   H5   H  0  1  N  N  N  0.796  78.206  28.155   7.996   0.432  -0.301  H5   KF7  34  
KF7  H6   H6   H  0  1  N  N  N  2.245  80.441  26.732   8.179   3.418  -1.149  H6   KF7  35  
KF7  H7   H7   H  0  1  N  N  N  1.833  80.243  28.469   7.682   4.009   0.454  H7   KF7  36  
KF7  H8   H8   H  0  1  N  N  N  3.536  80.534  27.978   8.801   2.631   0.321  H8   KF7  37  
KF7  H9   H9   H  0  1  N  N  N  4.845  78.792  26.994   5.314   3.735   0.017  H9   KF7  38  
KF7  H10  H10  H  0  1  N  N  N  5.151  76.359  26.749   3.397   2.195  -0.008  H10  KF7  39  
KF7  H11  H11  H  0  1  N  N  N  3.083  68.682  26.853  -0.773  -4.407  -0.256  H11  KF7  40  
KF7  H12  H12  H  0  1  N  N  N  6.716  70.016  25.021  -2.683  -0.926  -0.452  H12  KF7  41  
KF7  H13  H13  H  0  1  N  N  N  8.398  70.655  22.288  -2.497  -1.722   2.372  H13  KF7  42  
KF7  H14  H14  H  0  1  N  N  N  8.798  69.557  26.058  -2.510   2.119  -0.511  H14  KF7  43  
KF7  H15  H15  H  0  1  N  N  N  9.094  71.284  26.455  -2.296   1.070  -1.933  H15  KF7  44  
KF7  H16  H16  H  0  1  N  N  N  8.097  72.323  28.314  -4.182  -0.372  -2.686  H16  KF7  45  
KF7  H17  H17  H  0  1  N  N  N  7.139  71.971  30.565  -6.625  -0.476  -2.977  H17  KF7  46  
KF7  H18  H18  H  0  1  N  N  N  6.306  69.737  31.223  -8.091   0.938  -1.593  H18  KF7  47  
KF7  H19  H19  H  0  1  N  N  N  6.439  67.856  29.626  -7.114   2.457   0.081  H19  KF7  48  
KF7  H20  H20  H  0  1  N  N  N  7.385  68.202  27.370  -4.671   2.554   0.378  H20  KF7  49  
#   #
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
KF7  OAE  PAA  DOUB  N  N   1  
KF7  OAU  PAA  SING  N  N   2  
KF7  PAA  OAD  SING  N  N   3  
KF7  PAA  CAC  SING  N  N   4  
KF7  CAC  NAB  SING  N  N   5  
KF7  CAC  CAV  SING  N  N   6  
KF7  NAB  C4   SING  N  N   7  
KF7  CAV  CAX  SING  N  N   8  
KF7  C4   N3   DOUB  Y  N   9  
KF7  C4   C5   SING  Y  N  10  
KF7  N3   C2   SING  Y  N  11  
KF7  C5   CAL  SING  Y  N  12  
KF7  C5   C6   DOUB  Y  N  13  
KF7  C2   N1   DOUB  Y  N  14  
KF7  CAL  CAM  DOUB  Y  N  15  
KF7  CAT  CAS  DOUB  Y  N  16  
KF7  CAT  CAO  SING  Y  N  17  
KF7  C6   N1   SING  Y  N  18  
KF7  C6   SAN  SING  Y  N  19  
KF7  CAS  CAR  SING  Y  N  20  
KF7  CAM  CAO  SING  N  N  21  
KF7  CAM  SAN  SING  Y  N  22  
KF7  CAO  CAP  DOUB  Y  N  23  
KF7  CAR  CAW  SING  N  N  24  
KF7  CAR  CAQ  DOUB  Y  N  25  
KF7  CAX  CBC  DOUB  Y  N  26  
KF7  CAX  CAY  SING  Y  N  27  
KF7  CAP  CAQ  SING  Y  N  28  
KF7  CBC  CBB  SING  Y  N  29  
KF7  CAY  CAZ  DOUB  Y  N  30  
KF7  CBB  CBA  DOUB  Y  N  31  
KF7  CAZ  CBA  SING  Y  N  32  
KF7  OAD  H1   SING  N  N  33  
KF7  CAL  H2   SING  N  N  34  
KF7  NAB  H3   SING  N  N  35  
KF7  CAP  H4   SING  N  N  36  
KF7  CAQ  H5   SING  N  N  37  
KF7  CAW  H6   SING  N  N  38  
KF7  CAW  H7   SING  N  N  39  
KF7  CAW  H8   SING  N  N  40  
KF7  CAS  H9   SING  N  N  41  
KF7  CAT  H10  SING  N  N  42  
KF7  C2   H11  SING  N  N  43  
KF7  CAC  H12  SING  N  N  44  
KF7  OAU  H13  SING  N  N  45  
KF7  CAV  H14  SING  N  N  46  
KF7  CAV  H15  SING  N  N  47  
KF7  CAY  H16  SING  N  N  48  
KF7  CAZ  H17  SING  N  N  49  
KF7  CBA  H18  SING  N  N  50  
KF7  CBB  H19  SING  N  N  51  
KF7  CBC  H20  SING  N  N  52  
#   #
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
KF7  SMILES            ACDLabs               12.01  "OP(C(Nc3c2cc(c1ccc(C)cc1)sc2ncn3)Cc4ccccc4)(=O)O"  
KF7  InChI             InChI                 1.03   "InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m0/s1"  
KF7  InChIKey          InChI                 1.03   UYKRLVOVLULTHW-IBGZPJMESA-N  
KF7  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1)c2sc3ncnc(N[C@H](Cc4ccccc4)[P](O)(O)=O)c3c2"  
KF7  SMILES            CACTVS                3.385  "Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2"  
KF7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P(=O)(O)O"  
KF7  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(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
KF7  "SYSTEMATIC NAME"  ACDLabs               12.01  "[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid"  
KF7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[(1~{S})-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]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
KF7  "Create component"  2018-11-29  RCSB  
KF7  "Initial release"   2019-11-06  RCSB  
##
