data_T4K
# 
_chem_comp.id                                    T4K 
_chem_comp.name                                  
;(2R,3R,4S,5S,6R)-3,4-DIHYDROXY-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)IMINO]-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL [(2R,3S,5R)-3-HYDROXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H35 N4 O19 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        776.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T4K 
_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        ? 
_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 
T4K N1L  N1L  N 0 1 Y N N 20.264 -10.954 -45.497 5.521  -4.346 -0.200 N1L  T4K 1  
T4K C2L  C2L  C 0 1 Y N N 19.046 -10.754 -45.942 4.283  -3.895 -0.200 C2L  T4K 2  
T4K C2A  C2A  C 0 1 N N N 18.794 -10.705 -47.444 3.136  -4.871 -0.243 C2A  T4K 3  
T4K C3L  C3L  C 0 1 Y N N 17.984 -10.589 -45.047 4.023  -2.532 -0.159 C3L  T4K 4  
T4K O3L  O3L  O 0 1 N N N 16.703 -10.376 -45.532 2.746  -2.073 -0.158 O3L  T4K 5  
T4K C4L  C4L  C 0 1 Y N N 18.251 -10.639 -43.625 5.104  -1.637 -0.119 C4L  T4K 6  
T4K C4A  C4A  C 0 1 N N N 17.200 -10.469 -42.657 4.881  -0.179 -0.074 C4A  T4K 7  
T4K C5L  C5L  C 0 1 Y N N 19.581 -10.832 -43.221 6.399  -2.168 -0.121 C5L  T4K 8  
T4K C6L  C6L  C 0 1 Y N N 20.557 -10.991 -44.199 6.562  -3.537 -0.163 C6L  T4K 9  
T4K C5B  C5B  C 0 1 N N N 19.960 -10.900 -41.734 7.599  -1.257 -0.079 C5B  T4K 10 
T4K OP4  OP4  O 0 1 N N N 19.577 -12.183 -41.201 8.794  -2.041 -0.091 OP4  T4K 11 
T4K PL   PL   P 0 1 N N N 19.375 -12.118 -39.585 10.267 -1.394 -0.054 PL   T4K 12 
T4K OP1  OP1  O 0 1 N N N 18.086 -11.230 -39.159 10.410 -0.427 -1.166 OP1  T4K 13 
T4K OP2  OP2  O 0 1 N N N 19.186 -13.610 -39.064 10.486 -0.635 1.349  OP2  T4K 14 
T4K OP3  OP3  O 0 1 N N N 20.648 -11.478 -38.928 11.368 -2.558 -0.211 OP3  T4K 15 
T4K C1G  C1G  C 0 1 N N R 12.979 -8.374  -40.879 1.616  3.958  0.115  C1G  T4K 16 
T4K C2G  C2G  C 0 1 N N R 13.885 -9.322  -40.055 2.385  3.677  -1.178 C2G  T4K 17 
T4K O2G  O2G  O 0 1 N N N 14.238 -8.675  -38.820 1.598  4.082  -2.300 O2G  T4K 18 
T4K C3G  C3G  C 0 1 N N S 15.182 -9.689  -40.827 2.678  2.176  -1.273 C3G  T4K 19 
T4K O3G  O3G  O 0 1 N N N 15.819 -10.761 -40.132 3.460  1.915  -2.441 O3G  T4K 20 
T4K C4G  C4G  C 0 1 N N S 14.823 -10.098 -42.287 3.455  1.739  -0.028 C4G  T4K 21 
T4K N4A  N4A  N 0 1 N N N 15.952 -10.278 -43.104 3.677  0.292  -0.072 N4A  T4K 22 
T4K C5G  C5G  C 0 1 N N R 13.952 -8.968  -42.910 2.645  2.095  1.221  C5G  T4K 23 
T4K C6G  C6G  C 0 1 N N N 13.713 -9.226  -44.417 3.441  1.715  2.471  C6G  T4K 24 
T4K O5G  O5G  O 0 1 N N N 12.706 -8.866  -42.209 2.381  3.499  1.232  O5G  T4K 25 
T4K P2   P2   P 0 1 N N S 12.558 -6.031  -40.274 -0.954 3.816  0.833  P2   T4K 26 
T4K O3P  O3P  O 0 1 N N N 13.355 -4.666  -39.918 -0.709 3.803  2.424  O3P  T4K 27 
T4K O4P  O4P  O 0 1 N N N 11.412 -5.716  -41.380 -1.240 5.199  0.389  O4P  T4K 28 
T4K OPP  OPP  O 0 1 N N N 11.948 -6.736  -38.885 -2.206 2.869  0.476  OPP  T4K 29 
T4K P    P    P 0 1 N N R 10.591 -6.040  -38.239 -3.804 3.055  0.538  P    T4K 30 
T4K O1P  O1P  O 0 1 N N N 10.834 -5.852  -36.683 -4.294 2.972  2.069  O1P  T4K 31 
T4K O2P  O2P  O 0 1 N N N 10.243 -4.604  -38.857 -4.169 4.374  -0.025 O2P  T4K 32 
T4K O5   O5   O 0 1 N N N 9.360  -7.050  -38.420 -4.514 1.891  -0.317 O5   T4K 33 
T4K C5   C5   C 0 1 N N N 9.004  -7.064  -39.796 -5.924 1.840  -0.542 C5   T4K 34 
T4K C4   C4   C 0 1 N N R 7.572  -7.589  -39.863 -6.262 0.611  -1.388 C4   T4K 35 
T4K O4   O4   O 0 1 N N N 7.477  -8.847  -39.135 -6.060 -0.597 -0.623 O4   T4K 36 
T4K C3   C3   C 0 1 N N S 6.576  -6.602  -39.165 -7.764 0.604  -1.750 C3   T4K 37 
T4K O3   O3   O 0 1 N N N 5.342  -6.516  -39.892 -7.964 1.117  -3.068 O3   T4K 38 
T4K C2   C2   C 0 1 N N N 6.351  -7.248  -37.788 -8.158 -0.889 -1.685 C2   T4K 39 
T4K C1   C1   C 0 1 N N R 6.495  -8.738  -38.093 -6.847 -1.606 -1.292 C1   T4K 40 
T4K N11  N11  N 0 1 N N N 6.976  -9.489  -36.915 -7.128 -2.720 -0.382 N11  T4K 41 
T4K C61  C61  C 0 1 N N N 8.313  -9.417  -36.551 -6.817 -3.998 -0.758 C61  T4K 42 
T4K C51  C51  C 0 1 N N N 8.770  -10.126 -35.481 -7.076 -5.024 0.081  C51  T4K 43 
T4K C5A  C5A  C 0 1 N N N 10.244 -10.055 -35.039 -6.739 -6.438 -0.316 C5A  T4K 44 
T4K C21  C21  C 0 1 N N N 6.121  -10.281 -36.229 -7.685 -2.475 0.818  C21  T4K 45 
T4K O21  O21  O 0 1 N N N 4.940  -10.337 -36.557 -7.950 -1.331 1.134  O21  T4K 46 
T4K N31  N31  N 0 1 N N N 6.553  -11.000 -35.161 -7.953 -3.478 1.674  N31  T4K 47 
T4K C41  C41  C 0 1 N N N 7.851  -10.943 -34.764 -7.667 -4.753 1.339  C41  T4K 48 
T4K O41  O41  O 0 1 N N N 8.231  -11.599 -33.799 -7.909 -5.661 2.112  O41  T4K 49 
T4K O1G  O1G  O 0 1 N N N 13.577 -7.071  -40.947 0.362  3.273  0.083  O1G  T4K 50 
T4K H2A1 1H2A H 0 0 N N N 17.711 -10.693 -47.634 2.848  -5.139 0.773  H2A1 T4K 51 
T4K H2A2 2H2A H 0 0 N N N 19.250 -9.795  -47.863 2.288  -4.412 -0.752 H2A2 T4K 52 
T4K H2A3 3H2A H 0 0 N N N 19.240 -11.591 -47.919 3.441  -5.767 -0.782 H2A3 T4K 53 
T4K HO3L HO3L H 0 0 N N N 16.093 -10.327 -44.805 2.366  -1.968 0.725  HO3L T4K 54 
T4K H4A1 1H4A H 0 0 N N N 17.412 -10.495 -41.598 5.724  0.496  -0.043 H4A1 T4K 55 
T4K H6L  H6L  H 0 1 N N N 21.582 -11.149 -43.897 7.559  -3.954 -0.165 H6L  T4K 56 
T4K H5B1 1H5B H 0 0 N N N 21.047 -10.767 -41.626 7.587  -0.600 -0.949 H5B1 T4K 57 
T4K H5B2 2H5B H 0 0 N N N 19.437 -10.103 -41.185 7.567  -0.656 0.830  H5B2 T4K 58 
T4K HOP2 HOP2 H 0 0 N N N 19.148 -14.202 -39.806 10.407 -1.208 2.123  HOP2 T4K 59 
T4K HOP3 HOP3 H 0 0 N N N 21.316 -11.349 -39.591 12.282 -2.240 -0.198 HOP3 T4K 60 
T4K H1G  H1G  H 0 1 N N N 12.011 -8.320  -40.359 1.442  5.030  0.210  H1G  T4K 61 
T4K H2G  H2G  H 0 1 N N N 13.328 -10.251 -39.863 3.324  4.231  -1.171 H2G  T4K 62 
T4K HO2G HO2G H 0 0 N N N 14.316 -9.326  -38.132 1.370  5.022  -2.302 HO2G T4K 63 
T4K H3G  H3G  H 0 1 N N N 15.867 -8.830  -40.879 1.740  1.625  -1.330 H3G  T4K 64 
T4K HO3G HO3G H 0 0 N N N 15.961 -11.486 -40.729 3.030  2.174  -3.267 HO3G T4K 65 
T4K H4G  H4G  H 0 1 N N N 14.292 -11.060 -42.237 4.416  2.254  0.002  H4G  T4K 66 
T4K H5G  H5G  H 0 1 N N N 14.491 -8.014  -42.812 1.702  1.548  1.211  H5G  T4K 67 
T4K H6G1 1H6G H 0 0 N N N 13.656 -8.265  -44.950 4.383  2.263  2.482  H6G1 T4K 68 
T4K H6G2 2H6G H 0 0 N N N 14.544 -9.822  -44.823 2.864  1.969  3.361  H6G2 T4K 69 
T4K H6G3 3H6G H 0 0 N N N 12.769 -9.775  -44.550 3.643  0.645  2.463  H6G3 T4K 70 
T4K HO3P HO3P H 0 0 N N N 13.511 -4.625  -38.982 -0.516 2.927  2.785  HO3P T4K 71 
T4K HO1P HO1P H 0 0 N N N 11.767 -5.814  -36.510 -4.088 2.133  2.503  HO1P T4K 72 
T4K H51  1H5  H 0 1 N N N 9.064  -6.051  -40.220 -6.443 1.776  0.415  H51  T4K 73 
T4K H52  2H5  H 0 1 N N N 9.688  -7.699  -40.378 -6.241 2.741  -1.067 H52  T4K 74 
T4K H4   H4   H 0 1 N N N 7.317  -7.708  -40.927 -5.654 0.596  -2.293 H4   T4K 75 
T4K H3   H3   H 0 1 N N N 6.961  -5.573  -39.106 -8.334 1.183  -1.024 H3   T4K 76 
T4K HO3  HO3  H 0 1 N N N 4.615  -6.497  -39.281 -8.890 1.135  -3.347 HO3  T4K 77 
T4K H21  1H2  H 0 1 N N N 7.092  -6.908  -37.050 -8.923 -1.049 -0.926 H21  T4K 78 
T4K H22  2H2  H 0 1 N N N 5.382  -6.987  -37.338 -8.505 -1.235 -2.658 H22  T4K 79 
T4K H1   H1   H 0 1 N N N 5.519  -9.155  -38.382 -6.329 -1.964 -2.182 H1   T4K 80 
T4K H61  H61  H 0 1 N N N 8.993  -8.798  -37.117 -6.367 -4.185 -1.722 H61  T4K 81 
T4K H5A1 1H5A H 0 0 N N N 10.893 -10.038 -35.927 -5.725 -6.674 0.005  H5A1 T4K 82 
T4K H5A2 2H5A H 0 0 N N N 10.406 -9.141  -34.449 -7.439 -7.125 0.159  H5A2 T4K 83 
T4K H5A3 3H5A H 0 0 N N N 10.485 -10.936 -34.425 -6.811 -6.538 -1.399 H5A3 T4K 84 
T4K HN31 HN31 H 0 0 N N N 5.908  -11.578 -34.661 -8.355 -3.284 2.535  HN31 T4K 85 
# 
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 
T4K N1L C2L  DOUB Y N 1  
T4K N1L C6L  SING Y N 2  
T4K C2L C2A  SING N N 3  
T4K C2L C3L  SING Y N 4  
T4K C2A H2A1 SING N N 5  
T4K C2A H2A2 SING N N 6  
T4K C2A H2A3 SING N N 7  
T4K C3L O3L  SING N N 8  
T4K C3L C4L  DOUB Y N 9  
T4K O3L HO3L SING N N 10 
T4K C4L C5L  SING Y N 11 
T4K C4L C4A  SING N N 12 
T4K C4A N4A  DOUB N N 13 
T4K C4A H4A1 SING N N 14 
T4K C5L C6L  DOUB Y N 15 
T4K C5L C5B  SING N N 16 
T4K C6L H6L  SING N N 17 
T4K C5B OP4  SING N N 18 
T4K C5B H5B1 SING N N 19 
T4K C5B H5B2 SING N N 20 
T4K OP4 PL   SING N N 21 
T4K PL  OP1  DOUB N N 22 
T4K PL  OP2  SING N N 23 
T4K PL  OP3  SING N N 24 
T4K OP2 HOP2 SING N N 25 
T4K OP3 HOP3 SING N N 26 
T4K C1G O5G  SING N N 27 
T4K C1G O1G  SING N N 28 
T4K C1G C2G  SING N N 29 
T4K C1G H1G  SING N N 30 
T4K C2G C3G  SING N N 31 
T4K C2G O2G  SING N N 32 
T4K C2G H2G  SING N N 33 
T4K O2G HO2G SING N N 34 
T4K C3G C4G  SING N N 35 
T4K C3G O3G  SING N N 36 
T4K C3G H3G  SING N N 37 
T4K O3G HO3G SING N N 38 
T4K C4G N4A  SING N N 39 
T4K C4G C5G  SING N N 40 
T4K C4G H4G  SING N N 41 
T4K C5G C6G  SING N N 42 
T4K C5G O5G  SING N N 43 
T4K C5G H5G  SING N N 44 
T4K C6G H6G1 SING N N 45 
T4K C6G H6G2 SING N N 46 
T4K C6G H6G3 SING N N 47 
T4K P2  O4P  DOUB N N 48 
T4K P2  O1G  SING N N 49 
T4K P2  O3P  SING N N 50 
T4K P2  OPP  SING N N 51 
T4K O3P HO3P SING N N 52 
T4K OPP P    SING N N 53 
T4K P   O2P  DOUB N N 54 
T4K P   O5   SING N N 55 
T4K P   O1P  SING N N 56 
T4K O1P HO1P SING N N 57 
T4K O5  C5   SING N N 58 
T4K C5  C4   SING N N 59 
T4K C5  H51  SING N N 60 
T4K C5  H52  SING N N 61 
T4K C4  C3   SING N N 62 
T4K C4  O4   SING N N 63 
T4K C4  H4   SING N N 64 
T4K O4  C1   SING N N 65 
T4K C3  O3   SING N N 66 
T4K C3  C2   SING N N 67 
T4K C3  H3   SING N N 68 
T4K O3  HO3  SING N N 69 
T4K C2  C1   SING N N 70 
T4K C2  H21  SING N N 71 
T4K C2  H22  SING N N 72 
T4K C1  N11  SING N N 73 
T4K C1  H1   SING N N 74 
T4K N11 C61  SING N N 75 
T4K N11 C21  SING N N 76 
T4K C61 C51  DOUB N N 77 
T4K C61 H61  SING N N 78 
T4K C51 C5A  SING N N 79 
T4K C51 C41  SING N N 80 
T4K C5A H5A1 SING N N 81 
T4K C5A H5A2 SING N N 82 
T4K C5A H5A3 SING N N 83 
T4K C21 O21  DOUB N N 84 
T4K C21 N31  SING N N 85 
T4K N31 C41  SING N N 86 
T4K N31 HN31 SING N N 87 
T4K C41 O41  DOUB N N 88 
# 
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 
T4K SMILES           ACDLabs              10.04 O=P(OC2OC(C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C(O)C2O)C)(O)OP(=O)(O)OCC4OC(N3C=C(C(=O)NC3=O)C)CC4O 
T4K InChI            InChI                1.02b 
;InChI=1/C24H35N4O19P3/c1-10-7-28(24(34)27-22(10)33)17-4-15(29)16(45-17)9-43-49(38,39)47-50(40,41)46-23-21(32)20(31)18(12(3)44-23)26-6-14-13(8-42-48(35,36)37)5-25-11(2)19(14)30/h5-7,12,15-18,20-21,23,29-32H,4,8-9H2,1-3H3,(H,38,39)(H,40,41)(H,27,33,34)(H2,35,36,37)/b26-6+/t12-,15+,16-,17-,18-,20+,21-,23-/m1/s1/f/h27,35-36,38,40H
;
T4K InChIKey         InChI                1.02b LEIRFGMKEVPNBT-GJHGFQBQDI 
T4K SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O 
T4K SMILES           CACTVS               3.341 C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](O)[CH]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O 
T4K SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)C)O 
T4K SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(OC(C(C2O)O)OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)O)C)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 
T4K "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R,3R,4S,5S,6R)-3,4-dihydroxy-5-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
;
T4K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[(2R,3R,4S,5S,6R)-3,4-dihydroxy-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-6-methyl-oxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate" 
# 
