data_T64
#

_chem_comp.id                                   T64
_chem_comp.name                                 "(6-4)photoproduct"
_chem_comp.type                                 "DNA linking"
_chem_comp.pdbx_type                            ATOMN
_chem_comp.formula                              "C20 H28 N4 O15 P2"
_chem_comp.mon_nstd_parent_comp_id              DT
_chem_comp.pdbx_synonyms                        
;[(2R,4S,5R,10S,11R,13R,18R,19S)-4,8,18-trihydroxy-18,24-dimethyl-8-oxido-15,17,22-trioxo-7,9,12,26-tetraoxa-1,14,16,21-
tetraaza-8-phosphapentacyclo[18.2.2.1~2,5~.1~10,13~.0~14,19~]hexacosa-20,23-dien-11-yl]methyl dihydrogen phosphate
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-07-26
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       626.402
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T64
_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       3B19
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
T64  OP3     OP3     O  0  1  N  Y  N  -27.585  30.230   7.110   6.273   3.455   0.226  OP3     T64   1  
T64  P       P       P  0  1  N  N  N  -28.462  30.703   8.375   5.961   2.007  -0.405  P       T64   2  
T64  N1      N1      N  0  1  N  N  N  -30.025  31.116   3.049   0.974  -2.014   0.262  N1      T64   3  
T64  C2      C2      C  0  1  N  N  N  -29.182  30.633   2.214   2.098  -2.609  -0.112  C2      T64   4  
T64  O2      O2      O  0  1  N  N  N  -27.999  31.047   2.139   3.056  -1.933  -0.442  O2      T64   5  
T64  N3      N3      N  0  1  N  N  N  -29.575  29.638   1.422   2.230  -3.951  -0.143  N3      T64   6  
T64  C4      C4      C  0  1  N  N  N  -30.433  28.768   1.971   1.186  -4.750   0.117  C4      T64   7  
T64  O4      O4      O  0  1  N  N  N  -30.263  27.566   1.866   1.371  -5.950   0.193  O4      T64   8  
T64  C5      C5      C  0  1  N  N  R  -31.754  29.342   2.437  -0.209  -4.220   0.309  C5      T64   9  
T64  C6      C6      C  0  1  N  N  S  -31.456  30.649   3.179  -0.230  -2.760   0.649  C6      T64  10  
T64  PB      PB      P  0  1  N  N  N  -32.221  36.102   5.480  -1.082   2.209   0.618  PB      T64  11  
T64  "C1'"   "C1'"   C  0  1  N  N  R  -29.523  32.223   3.939   0.866  -0.549   0.336  "C1'"   T64  12  
T64  C1R     C1R     C  0  1  N  N  R  -34.276  35.142   1.148  -4.284   0.746  -1.078  C1R     T64  13  
T64  N1T     N1T     N  0  1  N  N  N  -33.632  33.957   1.736  -3.436  -0.408  -0.760  N1T     T64  14  
T64  "C2'"   "C2'"   C  0  1  N  N  N  -30.270  33.577   3.859   0.737  -0.023   1.781  "C2'"   T64  15  
T64  C2R     C2R     C  0  1  N  N  N  -35.212  35.895   2.104  -5.385   0.981  -0.026  C2R     T64  16  
T64  C2T     C2T     C  0  1  N  N  N  -32.656  33.316   1.047  -3.531  -1.132   0.374  C2T     T64  17  
T64  O2T     O2T     O  0  1  N  N  N  -32.306  33.663  -0.103  -4.555  -1.191   1.027  O2T     T64  18  
T64  "C3'"   "C3'"   C  0  1  N  N  S  -34.643  37.303   2.291  -5.558   2.520  -0.092  "C3'"   T64  19  
T64  "O3'"   "O3'"   O  0  1  N  N  N  -35.375  38.282   1.526  -6.491   2.873  -1.112  "O3'"   T64  20  
T64  C3R     C3R     C  0  1  N  N  S  -30.753  33.848   5.286   1.260   1.425   1.671  C3R     T64  21  
T64  O3R     O3R     O  0  1  N  N  N  -30.845  35.258   5.603   0.198   2.376   1.566  O3R     T64  22  
T64  N3T     N3T     N  0  1  N  N  N  -32.023  32.254   1.585  -2.454  -1.813   0.802  N3T     T64  23  
T64  "C4'"   "C4'"   C  0  1  N  N  R  -33.203  37.194   1.814  -4.147   3.009  -0.461  "C4'"   T64  24  
T64  "O4'"   "O4'"   O  0  1  N  N  N  -29.481  31.876   5.335   1.982   0.135  -0.233  "O4'"   T64  25  
T64  O4P     O4P     O  0  1  N  N  N  -31.921  37.523   5.892  -1.878   1.048   1.075  O4P     T64  26  
T64  C4R     C4R     C  0  1  N  N  R  -29.725  33.061   6.106   2.123   1.418   0.400  C4R     T64  27  
T64  O4R     O4R     O  0  1  N  N  N  -33.165  36.045   0.946  -3.465   1.930  -1.079  O4R     T64  28  
T64  C4T     C4T     C  0  1  N  N  N  -32.323  31.787   2.810  -1.401  -2.037   0.020  C4T     T64  29  
T64  O4T     O4T     O  0  1  N  N  N  -32.576  29.651   1.298  -0.975  -4.476  -0.873  O4T     T64  30  
T64  "C5'"   "C5'"   C  0  1  N  N  N  -30.117  32.672   7.532   3.589   1.651   0.771  "C5'"   T64  31  
T64  "O5'"   "O5'"   O  0  1  N  N  N  -29.827  31.280   7.721   4.371   1.759  -0.420  "O5'"   T64  32  
T64  C5A     C5A     C  0  1  N  N  N  -32.486  28.343   3.339  -0.860  -5.001   1.466  C5A     T64  33  
T64  C5M     C5M     C  0  1  N  N  N  -33.707  32.004   4.946  -0.420  -1.986  -2.336  C5M     T64  34  
T64  O5P     O5P     O  0  1  N  N  N  -33.308  35.323   6.193  -0.592   1.944  -0.894  O5P     T64  35  
T64  C5R     C5R     C  0  1  N  N  N  -32.206  37.122   2.979  -3.436   3.418   0.834  C5R     T64  36  
T64  O5R     O5R     O  0  1  N  N  N  -32.567  36.087   3.903  -2.019   3.513   0.633  O5R     T64  37  
T64  C5T     C5T     C  0  1  N  N  N  -33.311  32.445   3.557  -1.462  -1.624  -1.306  C5T     T64  38  
T64  C6T     C6T     C  0  1  N  N  N  -33.953  33.540   2.980  -2.494  -0.803  -1.680  C6T     T64  39  
T64  OP1     OP1     O  0  1  N  N  N  -28.065  31.599   9.538   6.528   1.945  -1.911  OP1     T64  40  
T64  OP2     OP2     O  0  1  N  N  N  -28.690  29.229   8.628   6.616   0.962   0.412  OP2     T64  41  
T64  HOP3    HOP3    H  0  0  N  N  N  -27.583  29.281   7.062   5.874   4.190  -0.259  HOP3    T64  42  
T64  HN3     HN3     H  0  1  N  N  N  -29.251  29.546   0.480   3.095  -4.341  -0.353  HN3     T64  43  
T64  H6      H6      H  0  1  N  N  N  -31.626  30.447   4.247  -0.341  -2.657   1.738  H6      T64  44  
T64  "H1'"   "H1'"   H  0  1  N  N  N  -28.489  32.429   3.624  -0.047  -0.264  -0.199  "H1'"   T64  45  
T64  H1R     H1R     H  0  1  N  N  N  -34.791  34.901   0.206  -4.734   0.628  -2.050  H1R     T64  46  
T64  "H2'"   "H2'"   H  0  1  N  N  N  -29.591  34.374   3.523  -0.298  -0.040   2.109  "H2'"   T64  47  
T64  "H2'A"  "H2'A"  H  0  0  N  N  N  -31.124  33.507   3.169   1.370  -0.605   2.451  "H2'A"  T64  48  
T64  H2R     H2R     H  0  1  N  N  N  -36.222  35.952   1.673  -6.311   0.479  -0.300  H2R     T64  49  
T64  H2RA    H2RA    H  0  0  N  N  N  -35.256  35.376   3.073  -5.059   0.701   0.972  H2RA    T64  50  
T64  "H3'"   "H3'"   H  0  1  N  N  N  -34.656  37.561   3.360  -5.863   2.912   0.872  "H3'"   T64  51  
T64  "HO3'"  "HO3'"  H  0  0  N  Y  N  -34.996  39.142   1.665  -7.380   2.519  -0.971  "HO3'"  T64  52  
T64  H3R     H3R     H  0  1  N  N  N  -31.738  33.376   5.416   1.898   1.652   2.542  H3R     T64  53  
T64  "H4'"   "H4'"   H  0  1  N  N  N  -32.970  38.095   1.227  -4.221   3.872  -1.137  "H4'"   T64  54  
T64  H4R     H4R     H  0  1  N  N  N  -28.802  33.658   6.157   1.786   2.200  -0.280  H4R     T64  55  
T64  HO4T    HO4T    H  0  0  N  N  N  -33.404  30.011   1.593  -1.050  -5.414  -1.097  HO4T    T64  56  
T64  "H5'"   "H5'"   H  0  1  N  N  N  -29.541  33.272   8.252   3.675   2.571   1.348  "H5'"   T64  57  
T64  "H5'A"  "H5'A"  H  0  0  N  N  N  -31.192  32.851   7.683   3.950   0.813   1.368  "H5'A"  T64  58  
T64  H5A     H5A     H  0  1  N  N  N  -33.442  28.777   3.667  -0.276  -4.859   2.375  H5A     T64  59  
T64  H5AA    H5AA    H  0  0  N  N  N  -32.677  27.416   2.779  -1.875  -4.636   1.626  H5AA    T64  60  
T64  H5AB    H5AB    H  0  0  N  N  N  -31.864  28.119   4.218  -0.892  -6.062   1.216  H5AB    T64  61  
T64  H5M     H5M     H  0  1  N  N  N  -34.496  32.667   5.331  -0.700  -2.920  -2.823  H5M     T64  62  
T64  H5MA    H5MA    H  0  0  N  N  N  -34.082  30.970   4.910  -0.354  -1.193  -3.080  H5MA    T64  63  
T64  H5MB    H5MB    H  0  0  N  N  N  -32.831  32.053   5.610   0.547  -2.106  -1.847  H5MB    T64  64  
T64  HO5P    HO5P    H  0  0  N  N  N  -33.699  35.868   6.866  -1.313   1.832  -1.528  HO5P    T64  65  
T64  H5R     H5R     H  0  1  N  N  N  -31.202  36.914   2.581  -3.819   4.388   1.160  H5R     T64  66  
T64  H5RA    H5RA    H  0  0  N  N  N  -32.199  38.088   3.506  -3.646   2.679   1.610  H5RA    T64  67  
T64  H6T     H6T     H  0  1  N  N  N  -34.718  34.062   3.536  -2.570  -0.466  -2.702  H6T     T64  68  
T64  HOP1    HOP1    H  0  0  N  N  N  -28.007  31.081  10.332   7.482   2.086  -1.978  HOP1    T64  69  
#   #
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
T64  OP3    P       SING  N  N   1  
T64  P      "O5'"   SING  N  N   2  
T64  P      OP1     SING  N  N   3  
T64  P      OP2     DOUB  N  N   4  
T64  N1     C2      SING  N  N   5  
T64  N1     C6      SING  N  N   6  
T64  N1     "C1'"   SING  N  N   7  
T64  C2     O2      DOUB  N  N   8  
T64  C2     N3      SING  N  N   9  
T64  N3     C4      SING  N  N  10  
T64  C4     O4      DOUB  N  N  11  
T64  C4     C5      SING  N  N  12  
T64  C5     C6      SING  N  N  13  
T64  C5     O4T     SING  N  N  14  
T64  C5     C5A     SING  N  N  15  
T64  C6     C4T     SING  N  N  16  
T64  PB     O3R     SING  N  N  17  
T64  PB     O4P     DOUB  N  N  18  
T64  PB     O5P     SING  N  N  19  
T64  PB     O5R     SING  N  N  20  
T64  "C1'"  "C2'"   SING  N  N  21  
T64  "C1'"  "O4'"   SING  N  N  22  
T64  C1R    N1T     SING  N  N  23  
T64  C1R    C2R     SING  N  N  24  
T64  C1R    O4R     SING  N  N  25  
T64  N1T    C2T     SING  N  N  26  
T64  N1T    C6T     SING  N  N  27  
T64  "C2'"  C3R     SING  N  N  28  
T64  C2R    "C3'"   SING  N  N  29  
T64  C2T    O2T     DOUB  N  N  30  
T64  C2T    N3T     SING  N  N  31  
T64  "C3'"  "O3'"   SING  N  N  32  
T64  "C3'"  "C4'"   SING  N  N  33  
T64  C3R    O3R     SING  N  N  34  
T64  C3R    C4R     SING  N  N  35  
T64  N3T    C4T     DOUB  N  N  36  
T64  "C4'"  O4R     SING  N  N  37  
T64  "C4'"  C5R     SING  N  N  38  
T64  "O4'"  C4R     SING  N  N  39  
T64  C4R    "C5'"   SING  N  N  40  
T64  C4T    C5T     SING  N  N  41  
T64  "C5'"  "O5'"   SING  N  N  42  
T64  C5M    C5T     SING  N  N  43  
T64  C5R    O5R     SING  N  N  44  
T64  C5T    C6T     DOUB  N  N  45  
T64  OP3    HOP3    SING  N  N  46  
T64  N3     HN3     SING  N  N  47  
T64  C6     H6      SING  N  N  48  
T64  "C1'"  "H1'"   SING  N  N  49  
T64  C1R    H1R     SING  N  N  50  
T64  "C2'"  "H2'"   SING  N  N  51  
T64  "C2'"  "H2'A"  SING  N  N  52  
T64  C2R    H2R     SING  N  N  53  
T64  C2R    H2RA    SING  N  N  54  
T64  "C3'"  "H3'"   SING  N  N  55  
T64  "O3'"  "HO3'"  SING  N  N  56  
T64  C3R    H3R     SING  N  N  57  
T64  "C4'"  "H4'"   SING  N  N  58  
T64  C4R    H4R     SING  N  N  59  
T64  O4T    HO4T    SING  N  N  60  
T64  "C5'"  "H5'"   SING  N  N  61  
T64  "C5'"  "H5'A"  SING  N  N  62  
T64  C5A    H5A     SING  N  N  63  
T64  C5A    H5AA    SING  N  N  64  
T64  C5A    H5AB    SING  N  N  65  
T64  C5M    H5M     SING  N  N  66  
T64  C5M    H5MA    SING  N  N  67  
T64  C5M    H5MB    SING  N  N  68  
T64  O5P    HO5P    SING  N  N  69  
T64  C5R    H5R     SING  N  N  70  
T64  C5R    H5RA    SING  N  N  71  
T64  C6T    H6T     SING  N  N  72  
T64  OP1    HOP1    SING  N  N  73  
#   #
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
T64  SMILES            ACDLabs               12.01  "OP(OCC5C3CC(N1C(=O)NC(=O)C(C1C4=NC(N(C2CC(O)C(O2)COP(O3)(=O)O)C=C4C)=O)(O)C)O5)(O)=O"  
T64  InChI             InChI                 1.03   "InChI=1S/C20H28N4O15P2/c1-8-5-23-13-3-9(25)11(37-13)6-36-41(33,34)39-10-4-14(38-12(10)7-35-40(30,31)32)24-16(15(8)21-18(23)27)20(2,29)17(26)22-19(24)28/h5,9-14,16,25,29H,3-4,6-7H2,1-2H3,(H,33,34)(H,22,26,28)(H2,30,31,32)/t9-,10-,11+,12+,13+,14+,16-,20+/m0/s1"  
T64  InChIKey          InChI                 1.03   FMDCHCYHBVGOEO-IWBSTULPSA-N  
T64  SMILES_CANONICAL  CACTVS                3.385  "P(=O)(OC[C@@H]1[C@H]2OP(OC[C@@H]3[C@H](C[C@H](N4C(N=C([C@H]5[C@@](C(NC(N5[C@H](O1)C2)=O)=O)(C)O)C(=C4)C)=O)O3)O)(=O)O)(O)O"  
T64  SMILES            CACTVS                3.385  "CC1=C[N]2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[CH]4C[CH](O[CH]4CO[P](O)(O)=O)N5[CH](C1=NC2=O)[C](C)(O)C(=O)NC5=O)O3"  
T64  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CC1=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O[C@H]4C[C@H](N5[C@@H](C1=NC2=O)[C@@](C(=O)NC5=O)(C)O)O[C@@H]4COP(=O)(O)O)O)O"  
T64  SMILES            "OpenEye OEToolkits"  1.7.6  "CC1=CN2C3CC(C(O3)COP(=O)(OC4CC(N5C(C1=NC2=O)C(C(=O)NC5=O)(C)O)OC4COP(=O)(O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          T64
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "[(2R,4S,5R,10S,11R,13R,18R,19S)-4,8,18-trihydroxy-18,24-dimethyl-8-oxido-15,17,22-trioxo-7,9,12,26-tetraoxa-1,14,16,21-tetraaza-8-phosphapentacyclo[18.2.2.1~2,5~.1~10,13~.0~14,19~]hexacosa-20,23-dien-11-yl]methyl dihydrogen phosphate (non-preferred name)"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T64  "Create component"    2011-07-26  PDBJ  
T64  "Other modification"  2015-03-11  PDBJ  
T64  "Initial release"     2015-12-02  RCSB  
T64  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     T64
_pdbx_chem_comp_synonyms.name        "[(2R,4S,5R,10S,11R,13R,18R,19S)-4,8,18-trihydroxy-18,24-dimethyl-8-oxido-15,17,22-trioxo-7,9,12,26-tetraoxa-1,14,16,21-tetraaza-8-phosphapentacyclo[18.2.2.1~2,5~.1~10,13~.0~14,19~]hexacosa-20,23-dien-11-yl]methyl dihydrogen phosphate"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
