data_KAK
#

_chem_comp.id                                   KAK
_chem_comp.name                                 "3'-deoxy-guanosine-5'-monophosphate"
_chem_comp.type                                 "RNA OH 3 prime terminus"
_chem_comp.pdbx_type                            ATOMN
_chem_comp.formula                              "C10 H14 N5 O7 P"
_chem_comp.mon_nstd_parent_comp_id              G
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-08
_chem_comp.pdbx_modified_date                   2019-06-28
_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                       347.221
_chem_comp.one_letter_code                      G
_chem_comp.three_letter_code                    KAK
_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       6RH3
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
KAK  N1     N1   N  0  1  N  N  N  153.361  151.208  153.220  -5.511  -0.603  -0.402  N1     KAK   1  
KAK  N3     N2   N  0  1  N  N  N  153.668  151.454  155.563  -3.646   0.784  -0.715  N3     KAK   2  
KAK  C4     C1   C  0  1  Y  N  N  152.373  151.162  155.825  -2.803  -0.126  -0.131  C4     KAK   3  
KAK  C5     C2   C  0  1  Y  N  N  151.477  150.863  154.698  -3.328  -1.324   0.339  C5     KAK   4  
KAK  C6     C3   C  0  1  N  N  N  152.062  150.904  153.337  -4.768  -1.554   0.184  C6     KAK   5  
KAK  C8     C4   C  0  1  Y  N  N  150.374  150.737  156.573  -1.203  -1.354   0.743  C8     KAK   6  
KAK  P      P1   P  0  1  N  N  N  147.151  149.634  159.427   5.176  -0.582  -0.347  P      KAK   7  
KAK  OP1    O1   O  0  1  N  N  N  145.568  149.662  160.354   5.730  -0.895  -1.826  OP1    KAK   8  
KAK  OP2    O2   O  0  1  N  N  N  146.976  150.205  157.692   6.138   0.287   0.366  OP2    KAK   9  
KAK  "O5'"  O3   O  0  1  N  N  N  148.456  150.403  160.274   3.754   0.166  -0.454  "O5'"  KAK  10  
KAK  "C5'"  C5   C  0  1  N  N  N  149.097  151.541  159.704   3.053   0.670   0.685  "C5'"  KAK  11  
KAK  "C4'"  C6   C  0  1  N  N  S  150.581  151.520  160.048   1.743   1.318   0.231  "C4'"  KAK  12  
KAK  "O4'"  O4   O  0  1  N  N  N  151.248  150.589  159.206   0.826   0.318  -0.263  "O4'"  KAK  13  
KAK  "C3'"  C7   C  0  1  N  N  N  151.160  152.908  159.817   0.994   1.937   1.439  "C3'"  KAK  14  
KAK  "C2'"  C8   C  0  1  N  N  R  152.086  152.762  158.629  -0.473   1.940   0.943  "C2'"  KAK  15  
KAK  "O2'"  O5   O  0  1  N  N  N  153.402  153.202  158.974  -0.824   3.226   0.428  "O2'"  KAK  16  
KAK  "C1'"  C9   C  0  1  N  N  R  152.100  151.279  158.300  -0.493   0.884  -0.184  "C1'"  KAK  17  
KAK  N9     N3   N  0  1  Y  N  N  151.630  151.065  156.931  -1.468  -0.163   0.132  N9     KAK  18  
KAK  N7     N4   N  0  1  Y  N  N  150.265  150.611  155.226  -2.305  -2.037   0.863  N7     KAK  19  
KAK  O6     O6   O  0  1  N  N  N  151.364  150.662  152.329  -5.280  -2.590   0.580  O6     KAK  20  
KAK  C2     C10  C  0  1  N  N  N  154.137  151.473  154.288  -4.973   0.518  -0.833  C2     KAK  21  
KAK  N2     N5   N  0  1  N  N  N  155.443  151.772  154.082  -5.782   1.452  -1.423  N2     KAK  22  
KAK  O2     O8   O  0  1  N  Y  N  147.638  148.112  159.374   4.998  -1.962   0.462  O2     KAK  23  
KAK  H1     H1   H  0  1  N  N  N  154.289  151.659  156.319  -3.293   1.624  -1.047  H1     KAK  24  
KAK  H2     H2   H  0  1  N  N  N  149.559  150.593  157.267  -0.228  -1.680   1.076  H2     KAK  25  
KAK  H3     H3   H  0  1  N  N  N  145.715  149.358  161.242   6.585  -1.346  -1.839  H3     KAK  26  
KAK  H4     H4   H  0  1  N  N  N  148.641  152.457  160.107   2.835  -0.150   1.369  H4     KAK  27  
KAK  H5     H5   H  0  1  N  N  N  148.975  151.520  158.611   3.669   1.412   1.192  H5     KAK  28  
KAK  H6     H6   H  0  1  N  N  N  150.705  151.246  161.106   1.934   2.073  -0.531  H6     KAK  29  
KAK  H7     H7   H  0  1  N  N  N  151.719  153.244  160.702   1.103   1.313   2.326  H7     KAK  30  
KAK  H8     H8   H  0  1  N  N  N  151.690  153.330  157.774  -1.149   1.655   1.749  H8     KAK  31  
KAK  H9     H9   H  0  1  N  N  N  153.383  154.130  159.178  -0.771   3.938   1.080  H9     KAK  32  
KAK  H10    H10  H  0  1  N  N  N  153.131  150.907  158.395  -0.750   1.358  -1.132  H10    KAK  33  
KAK  H11    H11  H  0  1  N  N  N  155.811  151.792  153.152  -6.732   1.281  -1.517  H11    KAK  34  
KAK  H12    H12  H  0  1  N  N  N  156.039  151.972  154.860  -5.405   2.285  -1.747  H12    KAK  35  
KAK  H14    H14  H  0  1  N  N  N  147.729  147.840  158.468   4.379  -2.582   0.052  H14    KAK  36  
KAK  H13    H13  H  0  1  N  N  N  150.358  153.628  159.594   1.341   2.951   1.633  H13    KAK  37  
#   #
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
KAK  O6     C6     DOUB  N  N   1  
KAK  N1     C6     SING  N  N   2  
KAK  N1     C2     DOUB  N  N   3  
KAK  C6     C5     SING  N  N   4  
KAK  N2     C2     SING  N  N   5  
KAK  C2     N3     SING  N  N   6  
KAK  C5     N7     SING  Y  N   7  
KAK  C5     C4     DOUB  Y  N   8  
KAK  N7     C8     DOUB  Y  N   9  
KAK  N3     C4     SING  N  N  10  
KAK  C4     N9     SING  Y  N  11  
KAK  C8     N9     SING  Y  N  12  
KAK  N9     "C1'"  SING  N  N  13  
KAK  OP2    P      DOUB  N  N  14  
KAK  "C1'"  "C2'"  SING  N  N  15  
KAK  "C1'"  "O4'"  SING  N  N  16  
KAK  "C2'"  "O2'"  SING  N  N  17  
KAK  "C2'"  "C3'"  SING  N  N  18  
KAK  "O4'"  "C4'"  SING  N  N  19  
KAK  P      "O5'"  SING  N  N  20  
KAK  P      OP1    SING  N  N  21  
KAK  "C5'"  "C4'"  SING  N  N  22  
KAK  "C5'"  "O5'"  SING  N  N  23  
KAK  "C3'"  "C4'"  SING  N  N  24  
KAK  P      O2     SING  N  N  25  
KAK  N3     H1     SING  N  N  26  
KAK  C8     H2     SING  N  N  27  
KAK  OP1    H3     SING  N  N  28  
KAK  "C5'"  H4     SING  N  N  29  
KAK  "C5'"  H5     SING  N  N  30  
KAK  "C4'"  H6     SING  N  N  31  
KAK  "C3'"  H7     SING  N  N  32  
KAK  "C2'"  H8     SING  N  N  33  
KAK  "O2'"  H9     SING  N  N  34  
KAK  "C1'"  H10    SING  N  N  35  
KAK  N2     H11    SING  N  N  36  
KAK  N2     H12    SING  N  N  37  
KAK  O2     H14    SING  N  N  38  
KAK  "C3'"  H13    SING  N  N  39  
#   #
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
KAK  InChI             InChI                 1.03   "InChI=1S/C10H14N5O7P/c11-10-13-7-6(8(17)14-10)12-3-15(7)9-5(16)1-4(22-9)2-21-23(18,19)20/h3-5,9,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,9+/m0/s1"  
KAK  InChIKey          InChI                 1.03   FDFODSATEZEUMJ-OBXARNEKSA-N  
KAK  SMILES_CANONICAL  CACTVS                3.385  "NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)C[C@H]3O)c2N1"  
KAK  SMILES            CACTVS                3.385  "NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(O)=O)C[CH]3O)c2N1"  
KAK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc2c(n1[C@H]3[C@@H](C[C@H](O3)COP(=O)(O)O)O)NC(=NC2=O)N"  
KAK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc2c(n1C3C(CC(O3)COP(=O)(O)O)O)NC(=NC2=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          KAK
_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},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KAK  "Create component"     2019-05-08  EBI   
KAK  "Modify linking type"  2019-05-08  EBI   
KAK  "Modify formula"       2019-05-08  EBI   
KAK  "Initial release"      2019-07-03  RCSB  
##
