data_D7K
# 
_chem_comp.id                                    D7K 
_chem_comp.name                                  3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 N4 O11 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2008-05-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        625.443 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D7K 
_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        3D7K 
_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 
D7K PA   PA   P 0 1 N N R -42.169 27.537 2.473  5.432  -0.266 0.186  PA   D7K 1  
D7K O1A  O1A  O 0 1 N N N -42.418 28.222 0.998  5.366  0.036  1.633  O1A  D7K 2  
D7K O2A  O2A  O 0 1 N N N -43.519 27.421 3.035  5.460  -1.862 -0.028 O2A  D7K 3  
D7K O1B  O1B  O 0 1 N N N -39.852 30.386 4.051  9.030  -0.953 -0.341 O1B  D7K 4  
D7K PB   PB   P 0 1 N N N -39.781 28.884 3.428  8.307  0.437  0.030  PB   D7K 5  
D7K O2B  O2B  O 0 1 N N N -39.277 28.852 1.848  8.372  0.653  1.492  O2B  D7K 6  
D7K O3B  O3B  O 0 1 N N N -38.934 27.971 4.129  9.053  1.648  -0.725 O3B  D7K 7  
D7K O3A  O3A  O 0 1 N N N -41.364 28.507 3.489  6.767  0.382  -0.437 O3A  D7K 8  
D7K O01  O01  O 0 1 N N N -41.524 26.064 2.226  4.141  0.352  -0.550 O01  D7K 9  
D7K C01  C01  C 0 1 N N N -41.359 25.230 3.353  2.801  0.055  -0.152 C01  D7K 10 
D7K C05  C05  C 0 1 N N N -40.155 24.298 3.093  1.821  0.804  -1.058 C05  D7K 11 
D7K C04  C04  C 0 1 Y N N -40.305 23.026 3.932  0.408  0.491  -0.638 C04  D7K 12 
D7K C03  C03  C 0 1 Y N N -40.949 21.766 3.604  -0.315 1.172  0.256  C03  D7K 13 
D7K CM4  CM4  C 0 1 N N N -41.612 21.392 2.263  0.214  2.383  0.981  CM4  D7K 14 
D7K S1   S1   S 0 1 Y N N -39.701 23.032 5.556  -0.584 -0.833 -1.243 S1   D7K 15 
D7K C02  C02  C 0 1 Y N N -40.089 21.477 6.068  -1.870 -0.344 -0.229 C02  D7K 16 
D7K N3   N3   N 1 1 Y N N -40.845 20.798 4.900  -1.529 0.697  0.452  N3   D7K 17 
D7K C7,  C7,  C 0 1 N N N -41.296 19.411 4.978  -2.452 1.327  1.399  C7,  D7K 18 
D7K C5,  C5,  C 0 1 Y N N -42.806 19.325 4.971  -3.315 2.326  0.672  C5,  D7K 19 
D7K C6,  C6,  C 0 1 Y N N -43.444 18.719 3.921  -2.770 3.182  -0.264 C6,  D7K 20 
D7K C4,  C4,  C 0 1 Y N N -43.515 19.778 6.093  -4.686 2.405  0.924  C4,  D7K 21 
D7K N4,  N4,  N 0 1 N N N -42.878 20.391 7.226  -5.281 1.564  1.850  N4,  D7K 22 
D7K N3,  N3,  N 0 1 Y N N -44.818 19.728 6.086  -5.412 3.300  0.260  N3,  D7K 23 
D7K C2,  C2,  C 0 1 Y N N -45.501 19.147 5.046  -4.849 4.102  -0.621 C2,  D7K 24 
D7K N1,  N1,  N 0 1 Y N N -44.787 18.624 4.009  -3.559 4.048  -0.885 N1,  D7K 25 
D7K CM2  CM2  C 0 1 N N N -47.028 19.049 5.100  -5.705 5.103  -1.353 CM2  D7K 26 
D7K O12  O12  O 0 1 N N N -38.323 18.587 6.046  -2.048 -3.115 -1.410 O12  D7K 27 
D7K P8   P8   P 0 1 N N R -38.035 19.879 7.024  -3.306 -2.336 -1.412 P8   D7K 28 
D7K O11  O11  O 0 1 N N N -37.221 20.843 6.246  -4.543 -3.312 -1.083 O11  D7K 29 
D7K O9   O9   O 0 1 N N N -37.373 19.386 8.476  -3.521 -1.667 -2.860 O9   D7K 30 
D7K C10  C10  C 0 1 N N N -36.278 20.066 9.043  -3.531 -2.422 -4.073 C10  D7K 31 
D7K C7   C7   C 0 1 N N S -39.593 20.830 7.391  -3.211 -1.027 -0.146 C7   D7K 32 
D7K O7   O7   O 0 1 N N N -40.602 19.944 7.790  -4.248 -0.070 -0.372 O7   D7K 33 
D7K C2   C2   C 0 1 Y N N -39.310 21.947 8.436  -3.380 -1.638 1.221  C2   D7K 34 
D7K C3   C3   C 0 1 Y N N -40.159 22.124 9.550  -4.619 -1.625 1.836  C3   D7K 35 
D7K C4   C4   C 0 1 Y N N -39.917 23.168 10.474 -4.774 -2.185 3.090  C4   D7K 36 
D7K C5   C5   C 0 1 Y N N -38.823 24.067 10.258 -3.691 -2.758 3.730  C5   D7K 37 
D7K C6   C6   C 0 1 Y N N -37.973 23.882 9.162  -2.452 -2.771 3.115  C6   D7K 38 
D7K C1   C1   C 0 1 Y N N -38.198 22.834 8.263  -2.298 -2.216 1.859  C1   D7K 39 
D7K HO2A HO2A H 0 0 N N N -43.467 27.396 3.983  5.503  -2.133 -0.955 HO2A D7K 40 
D7K HO1B HO1B H 0 0 N N N -39.866 30.336 5.000  9.026  -1.159 -1.285 HO1B D7K 41 
D7K HO3B HO3B H 0 0 N N N -38.746 27.223 3.574  9.987  1.741  -0.491 HO3B D7K 42 
D7K H01  H01  H 0 1 N N N -41.172 25.842 4.247  2.626  -1.018 -0.236 H01  D7K 43 
D7K H01A H01A H 0 0 N N N -42.269 24.635 3.521  2.651  0.368  0.882  H01A D7K 44 
D7K H05  H05  H 0 1 N N N -40.121 24.032 2.026  1.996  1.876  -0.974 H05  D7K 45 
D7K H05A H05A H 0 0 N N N -39.224 24.814 3.372  1.971  0.491  -2.091 H05A D7K 46 
D7K HM4  HM4  H 0 1 N N N -42.699 21.303 2.403  -0.016 3.279  0.405  HM4  D7K 47 
D7K HM4A HM4A H 0 0 N N N -41.401 22.174 1.519  -0.254 2.451  1.963  HM4A D7K 48 
D7K HM4B HM4B H 0 0 N N N -41.208 20.432 1.910  1.294  2.293  1.098  HM4B D7K 49 
D7K H7,  H7,  H 0 1 N N N -40.904 18.860 4.111  -3.084 0.564  1.853  H7,  D7K 50 
D7K H7,A H7,A H 0 0 N N N -40.926 18.976 5.918  -1.883 1.837  2.177  H7,A D7K 51 
D7K H6,  H6,  H 0 1 N N N -42.901 18.338 3.069  -1.714 3.147  -0.488 H6,  D7K 52 
D7K HN4, HN4, H 0 0 N N N -41.908 20.533 7.027  -4.734 0.972  2.389  HN4, D7K 53 
D7K HN4A HN4A H 0 0 N N N -43.312 21.272 7.416  -6.245 1.567  1.960  HN4A D7K 54 
D7K HM2  HM2  H 0 1 N N N -47.358 19.025 6.149  -5.737 6.035  -0.789 HM2  D7K 55 
D7K HM2A HM2A H 0 0 N N N -47.469 19.922 4.597  -5.283 5.289  -2.340 HM2A D7K 56 
D7K HM2B HM2B H 0 0 N N N -47.354 18.129 4.593  -6.716 4.708  -1.458 HM2B D7K 57 
D7K HO11 HO11 H 0 0 N N N -37.047 21.612 6.776  -5.401 -2.868 -1.067 HO11 D7K 58 
D7K H10  H10  H 0 1 N N N -35.516 20.243 8.270  -4.333 -3.159 -4.035 H10  D7K 59 
D7K H10A H10A H 0 0 N N N -36.617 21.030 9.452  -3.692 -1.752 -4.918 H10A D7K 60 
D7K H10B H10B H 0 0 N N N -35.846 19.456 9.850  -2.574 -2.932 -4.191 H10B D7K 61 
D7K HO7  HO7  H 0 1 N N N -40.501 19.743 8.713  -5.133 -0.456 -0.432 HO7  D7K 62 
D7K H3   H3   H 0 1 N N N -40.997 21.459 9.698  -5.465 -1.177 1.336  H3   D7K 63 
D7K H4   H4   H 0 1 N N N -40.554 23.286 11.338 -5.741 -2.175 3.570  H4   D7K 64 
D7K H5   H5   H 0 1 N N N -38.654 24.887 10.940 -3.812 -3.195 4.710  H5   D7K 65 
D7K H6   H6   H 0 1 N N N -37.139 24.551 9.009  -1.606 -3.218 3.615  H6   D7K 66 
D7K H1   H1   H 0 1 N N N -37.526 22.692 7.429  -1.332 -2.230 1.377  H1   D7K 67 
# 
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 
D7K PA  O2A  SING N N 1  
D7K PA  O3A  SING N N 2  
D7K O1A PA   DOUB N N 3  
D7K O2A HO2A SING N N 4  
D7K O1B HO1B SING N N 5  
D7K PB  O1B  SING N N 6  
D7K PB  O3A  SING N N 7  
D7K PB  O3B  SING N N 8  
D7K O2B PB   DOUB N N 9  
D7K O3B HO3B SING N N 10 
D7K O01 PA   SING N N 11 
D7K O01 C01  SING N N 12 
D7K C01 H01  SING N N 13 
D7K C01 H01A SING N N 14 
D7K C05 C01  SING N N 15 
D7K C05 C04  SING N N 16 
D7K C05 H05  SING N N 17 
D7K C05 H05A SING N N 18 
D7K C04 S1   SING Y N 19 
D7K C03 C04  DOUB Y N 20 
D7K C03 N3   SING Y N 21 
D7K CM4 C03  SING N N 22 
D7K CM4 HM4  SING N N 23 
D7K CM4 HM4A SING N N 24 
D7K CM4 HM4B SING N N 25 
D7K S1  C02  SING Y N 26 
D7K C02 C7   SING N N 27 
D7K N3  C02  DOUB Y N 28 
D7K N3  C7,  SING N N 29 
D7K C7, H7,  SING N N 30 
D7K C7, H7,A SING N N 31 
D7K C5, C7,  SING N N 32 
D7K C5, C4,  SING Y N 33 
D7K C6, C5,  DOUB Y N 34 
D7K C6, N1,  SING Y N 35 
D7K C6, H6,  SING N N 36 
D7K C4, N4,  SING N N 37 
D7K N4, HN4, SING N N 38 
D7K N4, HN4A SING N N 39 
D7K N3, C4,  DOUB Y N 40 
D7K C2, N3,  SING Y N 41 
D7K C2, CM2  SING N N 42 
D7K N1, C2,  DOUB Y N 43 
D7K CM2 HM2  SING N N 44 
D7K CM2 HM2A SING N N 45 
D7K CM2 HM2B SING N N 46 
D7K O12 P8   DOUB N N 47 
D7K P8  C7   SING N N 48 
D7K P8  O9   SING N N 49 
D7K O11 P8   SING N N 50 
D7K O11 HO11 SING N N 51 
D7K O9  C10  SING N N 52 
D7K C10 H10  SING N N 53 
D7K C10 H10A SING N N 54 
D7K C10 H10B SING N N 55 
D7K C7  O7   SING N N 56 
D7K C7  C2   SING N N 57 
D7K O7  HO7  SING N N 58 
D7K C2  C3   SING Y N 59 
D7K C3  C4   DOUB Y N 60 
D7K C3  H3   SING N N 61 
D7K C4  H4   SING N N 62 
D7K C5  C4   SING Y N 63 
D7K C5  H5   SING N N 64 
D7K C6  C5   DOUB Y N 65 
D7K C6  H6   SING N N 66 
D7K C1  C2   DOUB Y N 67 
D7K C1  C6   SING Y N 68 
D7K C1  H1   SING N N 69 
# 
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 
D7K SMILES           ACDLabs              10.04 O=P(O)(OP(=O)(O)O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)(c3ccccc3)P(=O)(OC)O 
D7K InChI            InChI                1.02b 
;InChI=1/C20H27N4O11P3S/c1-13-17(9-10-34-38(31,32)35-37(28,29)30)39-19(24(13)12-15-11-22-14(2)23-18(15)21)20(25,36(26,27)33-3)16-7-5-4-6-8-16/h4-8,11,25H,9-10,12H2,1-3H3,(H5-,21,22,23,26,27,28,29,30,31,32)/p+1/t20-/m0/s1/fC20H28N4O11P3S/h26,28-29,31H,21H2/q+1
;
D7K InChIKey         InChI                1.02b NEEQBMRCDKRNBV-DQTRRCKFDD 
D7K SMILES_CANONICAL CACTVS               3.341 CO[P@@](O)(=O)[C@@](O)(c1ccccc1)c2sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc(C)nc3N 
D7K SMILES           CACTVS               3.341 CO[P](O)(=O)[C](O)(c1ccccc1)c2sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc(C)nc3N 
D7K SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](c3ccccc3)(O)[P@@](=O)(O)OC)CCO[P@@](=O)(O)OP(=O)(O)O 
D7K SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(c3ccccc3)(O)P(=O)(O)OC)CCOP(=O)(O)OP(=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 
D7K "SYSTEMATIC NAME" ACDLabs              10.04 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium 
D7K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(S)-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-(hydroxy-phosphonooxy-phosphoryl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-hydroxy-phenyl-methyl]-methoxy-phosphinic acid"     
# 
