data_J1I
#

_chem_comp.id                                   J1I
_chem_comp.name                                 "5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H35 N12 O8 P S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)ethyl)(2-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)ethyl)amino)methyl)phosphonic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-08-17
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       682.649
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J1I
_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       6AN6
_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
J1I  N     N1   N  0  1  N  N  N  -13.529  18.982  85.522   11.495   3.841   1.334  N     J1I   1  
J1I  C     C1   C  0  1  N  N  N  -10.102  14.165  82.610    8.959  -1.141  -1.269  C     J1I   2  
J1I  O     O1   O  0  1  N  N  N   -6.411  14.821  83.165    5.654  -1.334  -1.903  O     J1I   3  
J1I  P01   P1   P  0  1  N  N  N   -7.477  12.794  78.003    0.839  -3.978  -0.558  P01   J1I   4  
J1I  C01   C2   C  0  1  Y  N  N   -5.151  16.377  72.017  -10.816   2.751   0.337  C01   J1I   5  
J1I  N01   N2   N  0  1  Y  N  N   -6.309  16.416  71.270  -10.756   3.646  -0.632  N01   J1I   6  
J1I  O01   O2   O  0  1  N  N  N   -3.244  12.530  73.779   -5.734   0.053   0.920  O01   J1I   7  
J1I  OP3   O3   O  0  1  N  N  N   -7.693  11.301  77.938    1.049  -5.493  -0.054  OP3   J1I   8  
J1I  N02   N3   N  0  1  Y  N  N   -4.330  15.337  72.293   -9.825   1.925   0.599  N02   J1I   9  
J1I  O02   O4   O  0  1  N  N  N   -1.126  12.443  70.983   -8.966  -1.477   0.580  O02   J1I  10  
J1I  OP2   O5   O  0  1  N  N  N   -8.391  13.261  79.262    1.762  -3.710  -1.850  OP2   J1I  11  
J1I  C03   C3   C  0  1  Y  N  N   -5.944  14.070  70.925   -8.592   2.896  -1.160  C03   J1I  12  
J1I  N03   N4   N  0  1  Y  N  N   -4.253  12.874  71.737   -7.524   1.264  -0.104  N03   J1I  13  
J1I  O03   O6   O  0  1  N  N  N    0.147  12.461  73.147   -7.272  -2.764   2.079  O03   J1I  14  
J1I  OP1   O7   O  0  1  N  N  N   -8.009  13.675  76.896   -0.582  -3.770  -0.915  OP1   J1I  15  
J1I  C04   C4   C  0  1  Y  N  N   -6.700  15.232  70.717   -9.677   3.756  -1.401  C04   J1I  16  
J1I  N04   N5   N  0  1  Y  N  N   -6.150  12.767  70.469   -7.371   2.723  -1.720  N04   J1I  17  
J1I  C05   C5   C  0  1  Y  N  N   -5.128  12.079  70.968   -6.743   1.766  -1.102  C05   J1I  18  
J1I  N05   N6   N  0  1  N  N  N   -7.830  15.117  69.938   -9.624   4.697  -2.414  N05   J1I  19  
J1I  C06   C6   C  0  1  N  N  S   -1.001  13.231  73.315   -6.640  -2.169   0.944  C06   J1I  20  
J1I  N06   N7   N  0  1  N  N  N   -5.408  14.595  78.375    1.095  -1.443   0.320  N06   J1I  21  
J1I  C07   C7   C  0  1  N  N  R   -1.775  13.126  71.987   -7.609  -1.191   0.235  C07   J1I  22  
J1I  N07   N8   N  0  1  N  N  N   -7.023  16.036  81.329    4.615  -0.324  -0.218  N07   J1I  23  
J1I  O07   O8   O  0  1  N  N  N  -10.461  19.562  82.103    7.459   2.189   2.752  O07   J1I  24  
J1I  C08   C8   C  0  1  N  N  R   -3.068  12.367  72.406   -7.168   0.178   0.813  C08   J1I  25  
J1I  N08   N9   N  0  1  N  N  N  -11.941  19.252  83.777    9.429   3.006   2.078  N08   J1I  26  
J1I  C09   C9   C  0  1  N  N  S   -1.964  12.620  74.377   -5.463  -1.279   1.387  C09   J1I  27  
J1I  N09   N10  N  0  1  N  N  N  -11.988  17.227  85.098   10.193   2.569  -0.096  N09   J1I  28  
J1I  C10   C10  C  0  1  N  N  N   -2.076  13.467  75.644   -4.161  -1.792   0.769  C10   J1I  29  
J1I  N10   N11  N  0  1  N  N  N  -10.465  15.467  84.683    8.913   1.287  -1.613  N10   J1I  30  
J1I  C11   C11  C  0  1  N  N  N   -3.985  15.474  76.633   -1.338  -1.562   0.564  C11   J1I  31  
J1I  N11   N12  N  0  1  N  N  N   -9.295  16.936  82.606    7.022   0.949   0.344  N11   J1I  32  
J1I  C12   C12  C  0  1  N  N  N   -5.327  14.784  76.894   -0.061  -0.839   0.995  C12   J1I  33  
J1I  C13   C13  C  0  1  N  N  N   -6.240  15.655  79.034    2.304  -0.632   0.521  C13   J1I  34  
J1I  C14   C14  C  0  1  N  N  N   -5.834  15.717  80.522    3.375  -1.055  -0.487  C14   J1I  35  
J1I  C15   C15  C  0  1  N  N  N   -5.811  13.203  78.670    1.307  -2.824   0.773  C15   J1I  36  
J1I  C17   C16  C  0  1  N  N  N  -12.436  18.431  84.783   10.358   3.125   1.090  C17   J1I  37  
J1I  C18   C17  C  0  1  N  N  N  -10.919  16.734  84.344    9.105   1.860  -0.375  C18   J1I  38  
J1I  C19   C18  C  0  1  N  N  N  -10.363  17.475  83.323    8.109   1.683   0.609  C19   J1I  39  
J1I  C20   C19  C  0  1  N  N  N  -10.860  18.797  82.989    8.297   2.297   1.873  C20   J1I  40  
J1I  C21   C20  C  0  1  N  N  N   -9.437  14.818  83.826    8.101   0.061  -1.671  C21   J1I  41  
J1I  C22   C21  C  0  1  N  N  N   -8.495  15.970  83.377    6.942   0.195  -0.716  C22   J1I  42  
J1I  C23   C22  C  0  1  N  N  N   -7.220  15.547  82.596    5.702  -0.535  -0.985  C23   J1I  43  
J1I  C24   C23  C  0  1  N  N  N   -8.743  13.806  84.771    7.575  -0.138  -3.093  C24   J1I  44  
J1I  S     S1   S  0  1  N  N  N   -3.084  14.891  75.161   -2.767  -0.816   1.397  S     J1I  45  
J1I  C02   C24  C  0  1  Y  N  N   -4.769  14.170  71.717   -8.705   1.962  -0.117  C02   J1I  46  
J1I  HN2   H1   H  0  1  N  N  N  -13.944  18.458  86.266   11.631   4.255   2.201  HN2   J1I  47  
J1I  HN3   H2   H  0  1  N  N  N  -13.878  19.891  85.295   12.169   3.932   0.642  HN3   J1I  48  
J1I  HC3   H3   H  0  1  N  N  N   -9.334  13.688  81.983    9.330  -0.999  -0.254  HC3   J1I  49  
J1I  HC1   H4   H  0  1  N  N  N  -10.821  13.405  82.950    8.356  -2.048  -1.312  HC1   J1I  50  
J1I  HC2   H5   H  0  1  N  N  N  -10.629  14.933  82.024    9.801  -1.231  -1.954  HC2   J1I  51  
J1I  H02   H6   H  0  1  N  N  N   -4.853  17.321  72.448  -11.710   2.698   0.941  H02   J1I  52  
J1I  H1    H7   H  0  1  N  N  N   -8.174  11.084  77.148    0.819  -6.162  -0.713  H1    J1I  53  
J1I  H021  H8   H  0  0  N  N  N   -1.672  12.427  70.206   -9.260  -2.361   0.319  H021  J1I  54  
J1I  H031  H10  H  0  0  N  N  N    0.667  12.489  73.942   -8.056  -3.288   1.863  H031  J1I  55  
J1I  H051  H12  H  0  0  N  N  N   -4.983  11.022  70.802   -5.748   1.420  -1.344  H051  J1I  56  
J1I  H053  H13  H  0  0  N  N  N   -8.276  16.009  69.863  -10.379   5.285  -2.570  H053  J1I  57  
J1I  H052  H14  H  0  0  N  N  N   -7.575  14.794  69.027   -8.831   4.768  -2.968  H052  J1I  58  
J1I  H061  H15  H  0  0  N  N  N   -0.782  14.282  73.555   -6.300  -2.938   0.251  H061  J1I  59  
J1I  H071  H17  H  0  0  N  N  N   -2.054  14.138  71.660   -7.470  -1.221  -0.845  H071  J1I  60  
J1I  H072  H18  H  0  0  N  N  N   -7.719  16.637  80.936    4.654   0.313   0.513  H072  J1I  61  
J1I  H081  H19  H  0  0  N  N  N   -2.935  11.303  72.161   -7.613   0.345   1.794  H081  J1I  62  
J1I  H01   H20  H  0  1  N  N  N  -12.344  20.152  83.613    9.583   3.430   2.936  H01   J1I  63  
J1I  H091  H21  H  0  0  N  N  N   -1.595  11.620  74.649   -5.385  -1.281   2.475  H091  J1I  64  
J1I  H102  H22  H  0  0  N  N  N   -2.568  12.899  76.448   -4.021  -2.840   1.035  H102  J1I  65  
J1I  H101  H23  H  0  0  N  N  N   -1.081  13.793  75.981   -4.212  -1.697  -0.316  H101  J1I  66  
J1I  H103  H24  H  0  0  N  N  N  -10.082  15.530  85.605    9.298   1.676  -2.414  H103  J1I  67  
J1I  H112  H25  H  0  0  N  N  N   -4.174  16.551  76.511   -1.460  -1.473  -0.516  H112  J1I  68  
J1I  H122  H28  H  0  0  N  N  N   -5.364  13.811  76.381    0.060  -0.928   2.075  H122  J1I  69  
J1I  H121  H29  H  0  0  N  N  N   -6.157  15.415  76.543   -0.131   0.215   0.723  H121  J1I  70  
J1I  H132  H30  H  0  0  N  N  N   -6.055  16.628  78.555    2.064   0.421   0.375  H132  J1I  71  
J1I  H131  H31  H  0  0  N  N  N   -7.307  15.401  78.948    2.679  -0.783   1.533  H131  J1I  72  
J1I  H142  H32  H  0  0  N  N  N   -5.071  16.497  80.664    3.032  -0.830  -1.497  H142  J1I  73  
J1I  H141  H33  H  0  0  N  N  N   -5.426  14.744  80.834    3.557  -2.126  -0.396  H141  J1I  74  
J1I  H152  H34  H  0  0  N  N  N   -5.824  13.063  79.761    0.692  -3.016   1.653  H152  J1I  75  
J1I  H151  H35  H  0  0  N  N  N   -5.074  12.520  78.222    2.357  -2.967   1.026  H151  J1I  76  
J1I  H243  H37  H  0  0  N  N  N   -8.290  14.344  85.617    7.130  -1.130  -3.181  H243  J1I  77  
J1I  H241  H38  H  0  0  N  N  N   -9.486  13.088  85.149    6.821   0.619  -3.311  H241  J1I  78  
J1I  H242  H39  H  0  0  N  N  N   -7.960  13.266  84.219    8.399  -0.046  -3.802  H242  J1I  79  
J1I  HP2   H40  H  0  1  N  N  N   -8.995  13.938  78.981    2.711  -3.756  -1.671  HP2   J1I  80  
J1I  H111  H41  H  0  0  N  N  N   -3.343  15.312  77.511   -1.269  -2.616   0.835  H111  J1I  81  
#   #
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
J1I  N    C17   SING  N  N   1  
J1I  C    C21   SING  N  N   2  
J1I  O    C23   DOUB  N  N   3  
J1I  P01  OP3   SING  N  N   4  
J1I  P01  OP2   SING  N  N   5  
J1I  P01  OP1   DOUB  N  N   6  
J1I  P01  C15   SING  N  N   7  
J1I  C01  N01   DOUB  Y  N   8  
J1I  C01  N02   SING  Y  N   9  
J1I  N01  C04   SING  Y  N  10  
J1I  O01  C08   SING  N  N  11  
J1I  O01  C09   SING  N  N  12  
J1I  N02  C02   DOUB  Y  N  13  
J1I  O02  C07   SING  N  N  14  
J1I  C03  C04   DOUB  Y  N  15  
J1I  C03  N04   SING  Y  N  16  
J1I  C03  C02   SING  Y  N  17  
J1I  N03  C05   SING  Y  N  18  
J1I  N03  C08   SING  N  N  19  
J1I  N03  C02   SING  Y  N  20  
J1I  O03  C06   SING  N  N  21  
J1I  C04  N05   SING  N  N  22  
J1I  N04  C05   DOUB  Y  N  23  
J1I  C06  C07   SING  N  N  24  
J1I  C06  C09   SING  N  N  25  
J1I  N06  C12   SING  N  N  26  
J1I  N06  C13   SING  N  N  27  
J1I  N06  C15   SING  N  N  28  
J1I  C07  C08   SING  N  N  29  
J1I  N07  C14   SING  N  N  30  
J1I  N07  C23   SING  N  N  31  
J1I  O07  C20   DOUB  N  N  32  
J1I  N08  C17   SING  N  N  33  
J1I  N08  C20   SING  N  N  34  
J1I  C09  C10   SING  N  N  35  
J1I  N09  C17   DOUB  N  N  36  
J1I  N09  C18   SING  N  N  37  
J1I  C10  S     SING  N  N  38  
J1I  N10  C18   SING  N  N  39  
J1I  N10  C21   SING  N  N  40  
J1I  C11  C12   SING  N  N  41  
J1I  C11  S     SING  N  N  42  
J1I  N11  C19   SING  N  N  43  
J1I  N11  C22   DOUB  N  N  44  
J1I  C13  C14   SING  N  N  45  
J1I  C18  C19   DOUB  N  N  46  
J1I  C19  C20   SING  N  N  47  
J1I  C21  C22   SING  N  N  48  
J1I  C21  C24   SING  N  N  49  
J1I  C22  C23   SING  N  N  50  
J1I  N    HN2   SING  N  N  51  
J1I  N    HN3   SING  N  N  52  
J1I  C    HC3   SING  N  N  53  
J1I  C    HC1   SING  N  N  54  
J1I  C    HC2   SING  N  N  55  
J1I  C01  H02   SING  N  N  56  
J1I  OP3  H1    SING  N  N  57  
J1I  O02  H021  SING  N  N  58  
J1I  OP2  HP2   SING  N  N  59  
J1I  O03  H031  SING  N  N  60  
J1I  C05  H051  SING  N  N  61  
J1I  N05  H053  SING  N  N  62  
J1I  N05  H052  SING  N  N  63  
J1I  C06  H061  SING  N  N  64  
J1I  C07  H071  SING  N  N  65  
J1I  N07  H072  SING  N  N  66  
J1I  C08  H081  SING  N  N  67  
J1I  N08  H01   SING  N  N  68  
J1I  C09  H091  SING  N  N  69  
J1I  C10  H102  SING  N  N  70  
J1I  C10  H101  SING  N  N  71  
J1I  N10  H103  SING  N  N  72  
J1I  C11  H112  SING  N  N  73  
J1I  C11  H111  SING  N  N  74  
J1I  C12  H122  SING  N  N  75  
J1I  C12  H121  SING  N  N  76  
J1I  C13  H132  SING  N  N  77  
J1I  C13  H131  SING  N  N  78  
J1I  C14  H142  SING  N  N  79  
J1I  C14  H141  SING  N  N  80  
J1I  C15  H152  SING  N  N  81  
J1I  C15  H151  SING  N  N  82  
J1I  C24  H243  SING  N  N  83  
J1I  C24  H241  SING  N  N  84  
J1I  C24  H242  SING  N  N  85  
#   #
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
J1I  SMILES            ACDLabs               12.01  "NC=1NC(=O)C=2N=C(C(C)(NC=2N=1)C)C(=O)NCCN(CCSCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CP(O)(O)=O"  
J1I  InChI             InChI                 1.03   "InChI=1S/C24H35N12O8PS/c1-24(2)16(31-13-18(34-24)32-23(26)33-20(13)39)21(40)27-3-4-35(10-45(41,42)43)5-6-46-7-11-14(37)15(38)22(44-11)36-9-30-12-17(25)28-8-29-19(12)36/h8-9,11,14-15,22,37-38H,3-7,10H2,1-2H3,(H,27,40)(H2,25,28,29)(H2,41,42,43)(H4,26,32,33,34,39)/t11-,14-,15-,22-/m1/s1"  
J1I  InChIKey          InChI                 1.03   LNONYTMYGAJODO-HUYKWJOFSA-N  
J1I  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)NC2=C(N=C1C(=O)NCCN(CCSC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N"  
J1I  SMILES            CACTVS                3.385  "CC1(C)NC2=C(N=C1C(=O)NCCN(CCSC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N"  
J1I  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN(CCSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)CP(=O)(O)O)C"  
J1I  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN(CCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CP(=O)(O)O)C"  
#   #
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
J1I  "SYSTEMATIC NAME"  ACDLabs               12.01  "5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine"  
J1I  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethyl-[2-[(2-azanyl-7,7-dimethyl-4-oxidanylidene-3,8-dihydropteridin-6-yl)carbonylamino]ethyl]amino]methylphosphonic 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
J1I  "Create component"  2017-08-17  RCSB  
J1I  "Modify synonyms"   2017-08-17  RCSB  
J1I  "Initial release"   2018-08-15  RCSB  
J1I  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     J1I
_pdbx_chem_comp_synonyms.name        "(((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)ethyl)(2-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)ethyl)amino)methyl)phosphonic acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
