data_0FX
# 
_chem_comp.id                                    0FX 
_chem_comp.name                                  dTDP-4-amino-4,6-dideoxyglucose 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H27 N3 O14 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-04 
_chem_comp.pdbx_modified_date                    2012-01-20 
_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                        547.345 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0FX 
_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        3VBI 
_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 
0FX O4P O4P O 0 1 N N N -16.148 -1.581  17.120 -3.918 -2.847 -0.434 O4P 0FX 1  
0FX P2  P2  P 0 1 N N N -17.176 -2.580  16.602 -3.386 -1.539 0.340  P2  0FX 2  
0FX O3P O3P O 0 1 N N N -16.701 -3.859  15.948 -3.681 -1.666 1.785  O3P 0FX 3  
0FX O1G O1G O 0 1 N N N -18.001 -1.745  15.482 -4.123 -0.232 -0.245 O1G 0FX 4  
0FX C1G C1G C 0 1 N N R -18.744 -0.570  15.795 -5.529 -0.007 -0.113 C1G 0FX 5  
0FX C2G C2G C 0 1 N N R -19.922 -0.246  14.881 -6.028 0.812  -1.306 C2G 0FX 6  
0FX O2G O2G O 0 1 N N N -20.638 -1.405  14.444 -5.722 0.123  -2.520 O2G 0FX 7  
0FX C3G C3G C 0 1 N N S -19.341 0.469   13.661 -5.336 2.179  -1.303 C3G 0FX 8  
0FX O3G O3G O 0 1 N N N -20.404 0.914   12.814 -5.851 2.978  -2.370 O3G 0FX 9  
0FX C4G C4G C 0 1 N N S -18.478 1.654   14.092 -5.609 2.873  0.035  C4G 0FX 10 
0FX N4A N4A N 0 1 N N N -17.856 2.140   12.870 -4.888 4.153  0.079  N4A 0FX 11 
0FX C5G C5G C 0 1 N N R -17.406 1.244   15.116 -5.125 1.974  1.176  C5G 0FX 12 
0FX C6G C6G C 0 1 N N N -16.505 2.370   15.625 -5.448 2.635  2.518  C6G 0FX 13 
0FX O5G O5G O 0 1 N N N -17.989 0.563   16.230 -5.785 0.709  1.096  O5G 0FX 14 
0FX OPP OPP O 0 1 N N N -18.199 -2.966  17.770 -1.797 -1.398 0.126  OPP 0FX 15 
0FX P   P   P 0 1 N N N -19.527 -3.828  17.622 -0.515 -2.165 0.729  P   0FX 16 
0FX O1P O1P O 0 1 N N N -20.149 -3.782  19.005 -0.263 -1.680 2.243  O1P 0FX 17 
0FX O2P O2P O 0 1 N N N -20.308 -3.391  16.413 -0.761 -3.624 0.712  O2P 0FX 18 
0FX O5  O5  O 0 1 N N N -18.865 -5.300  17.439 0.781  -1.828 -0.165 O5  0FX 19 
0FX C5  C5  C 0 1 N N N -18.444 -6.065  18.583 2.055  -2.439 0.050  C5  0FX 20 
0FX C4  C4  C 0 1 N N R -18.609 -7.582  18.475 3.059  -1.897 -0.969 C4  0FX 21 
0FX O4  O4  O 0 1 N N N -19.955 -7.936  18.729 3.311  -0.495 -0.738 O4  0FX 22 
0FX C3  C3  C 0 1 N N S -18.412 -8.240  17.120 4.449  -2.553 -0.768 C3  0FX 23 
0FX O3  O3  O 0 1 N N N -17.054 -8.499  16.769 4.539  -3.787 -1.483 O3  0FX 24 
0FX C2  C2  C 0 1 N N N -19.270 -9.496  17.141 5.399  -1.492 -1.375 C2  0FX 25 
0FX C1  C1  C 0 1 N N R -20.493 -8.941  17.867 4.576  -0.189 -1.350 C1  0FX 26 
0FX N11 N11 N 0 1 N N N -21.559 -8.382  17.012 5.277  0.828  -0.563 N11 0FX 27 
0FX C61 C61 C 0 1 N N N -21.819 -7.051  16.926 5.736  1.962  -1.176 C61 0FX 28 
0FX C51 C51 C 0 1 N N N -22.871 -6.603  16.120 6.382  2.899  -0.451 C51 0FX 29 
0FX C5A C5A C 0 1 N N N -23.255 -5.145  15.949 6.895  4.155  -1.109 C5A 0FX 30 
0FX C21 C21 C 0 1 N N N -22.317 -9.260  16.312 5.459  0.641  0.757  C21 0FX 31 
0FX O21 O21 O 0 1 N N N -22.128 -10.499 16.379 5.039  -0.371 1.283  O21 0FX 32 
0FX N31 N31 N 0 1 N N N -23.321 -8.859  15.501 6.099  1.560  1.504  N31 0FX 33 
0FX C41 C41 C 0 1 N N N -23.608 -7.541  15.391 6.571  2.688  0.936  C41 0FX 34 
0FX O41 O41 O 0 1 N N N -24.562 -7.195  14.654 7.151  3.520  1.611  O41 0FX 35 
0FX H1  H1  H 0 1 N N N -15.273 -1.912  16.955 -3.759 -2.832 -1.387 H1  0FX 36 
0FX H2  H2  H 0 1 N N N -19.264 -0.866  16.718 -6.049 -0.965 -0.086 H2  0FX 37 
0FX H3  H3  H 0 1 N N N -20.600 0.443   15.406 -7.107 0.950  -1.227 H3  0FX 38 
0FX H4  H4  H 0 1 N N N -20.546 -2.096  15.089 -6.126 -0.753 -2.588 H4  0FX 39 
0FX H5  H5  H 0 1 N N N -18.705 -0.242  13.114 -4.262 2.044  -1.431 H5  0FX 40 
0FX H6  H6  H 0 1 N N N -20.934 0.170   12.552 -5.713 2.597  -3.248 H6  0FX 41 
0FX H7  H7  H 0 1 N N N -19.120 2.432   14.531 -6.679 3.053  0.141  H7  0FX 42 
0FX H8  H8  H 0 1 N N N -17.272 2.923   13.082 -5.053 4.630  0.953  H8  0FX 43 
0FX H9  H9  H 0 1 N N N -17.303 1.412   12.465 -3.901 4.018  -0.079 H9  0FX 44 
0FX H11 H11 H 0 1 N N N -16.747 0.530   14.601 -4.048 1.829  1.092  H11 0FX 45 
0FX H12 H12 H 0 1 N N N -15.782 1.963   16.347 -6.525 2.780  2.601  H12 0FX 46 
0FX H13 H13 H 0 1 N N N -15.965 2.819   14.778 -5.104 1.995  3.330  H13 0FX 47 
0FX H14 H14 H 0 1 N N N -17.120 3.138   16.116 -4.945 3.600  2.578  H14 0FX 48 
0FX H15 H15 H 0 1 N N N -21.038 -3.454  18.942 -0.095 -0.732 2.330  H15 0FX 49 
0FX H16 H16 H 0 1 N N N -17.378 -5.854  18.755 2.401  -2.211 1.058  H16 0FX 50 
0FX H17 H17 H 0 1 N N N -19.030 -5.724  19.450 1.964  -3.519 -0.068 H17 0FX 51 
0FX H18 H18 H 0 1 N N N -17.942 -8.064  19.205 2.698  -2.060 -1.985 H18 0FX 52 
0FX H19 H19 H 0 1 N N N -18.842 -7.565  16.365 4.658  -2.702 0.291  H19 0FX 53 
0FX H20 H20 H 0 1 N N N -16.565 -7.684  16.771 5.417  -4.190 -1.462 H20 0FX 54 
0FX H21 H21 H 0 1 N N N -19.516 -9.844  16.127 6.295  -1.388 -0.764 H21 0FX 55 
0FX H22 H22 H 0 1 N N N -18.792 -10.312 17.703 5.662  -1.757 -2.399 H22 0FX 56 
0FX H23 H23 H 0 1 N N N -20.921 -9.750  18.477 4.418  0.169  -2.367 H23 0FX 57 
0FX H24 H24 H 0 1 N N N -21.217 -6.343  17.477 5.583  2.106  -2.236 H24 0FX 58 
0FX H25 H25 H 0 1 N N N -22.602 -4.518  16.573 6.124  4.924  -1.074 H25 0FX 59 
0FX H26 H26 H 0 1 N N N -23.140 -4.857  14.894 7.782  4.505  -0.581 H26 0FX 60 
0FX H27 H27 H 0 1 N N N -24.302 -5.003  16.256 7.150  3.943  -2.147 H27 0FX 61 
0FX H28 H28 H 0 1 N N N -23.849 -9.533  14.985 6.221  1.410  2.454  H28 0FX 62 
# 
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 
0FX O3G C3G SING N N 1  
0FX N4A C4G SING N N 2  
0FX C3G C4G SING N N 3  
0FX C3G C2G SING N N 4  
0FX C4G C5G SING N N 5  
0FX O2G C2G SING N N 6  
0FX O41 C41 DOUB N N 7  
0FX C2G C1G SING N N 8  
0FX C5G C6G SING N N 9  
0FX C5G O5G SING N N 10 
0FX C41 N31 SING N N 11 
0FX C41 C51 SING N N 12 
0FX O1G C1G SING N N 13 
0FX O1G P2  SING N N 14 
0FX N31 C21 SING N N 15 
0FX C1G O5G SING N N 16 
0FX O3P P2  DOUB N N 17 
0FX C5A C51 SING N N 18 
0FX C51 C61 DOUB N N 19 
0FX C21 O21 DOUB N N 20 
0FX C21 N11 SING N N 21 
0FX O2P P   DOUB N N 22 
0FX P2  O4P SING N N 23 
0FX P2  OPP SING N N 24 
0FX O3  C3  SING N N 25 
0FX C61 N11 SING N N 26 
0FX N11 C1  SING N N 27 
0FX C3  C2  SING N N 28 
0FX C3  C4  SING N N 29 
0FX C2  C1  SING N N 30 
0FX O5  P   SING N N 31 
0FX O5  C5  SING N N 32 
0FX P   OPP SING N N 33 
0FX P   O1P SING N N 34 
0FX C1  O4  SING N N 35 
0FX C4  C5  SING N N 36 
0FX C4  O4  SING N N 37 
0FX O4P H1  SING N N 38 
0FX C1G H2  SING N N 39 
0FX C2G H3  SING N N 40 
0FX O2G H4  SING N N 41 
0FX C3G H5  SING N N 42 
0FX O3G H6  SING N N 43 
0FX C4G H7  SING N N 44 
0FX N4A H8  SING N N 45 
0FX N4A H9  SING N N 46 
0FX C5G H11 SING N N 47 
0FX C6G H12 SING N N 48 
0FX C6G H13 SING N N 49 
0FX C6G H14 SING N N 50 
0FX O1P H15 SING N N 51 
0FX C5  H16 SING N N 52 
0FX C5  H17 SING N N 53 
0FX C4  H18 SING N N 54 
0FX C3  H19 SING N N 55 
0FX O3  H20 SING N N 56 
0FX C2  H21 SING N N 57 
0FX C2  H22 SING N N 58 
0FX C1  H23 SING N N 59 
0FX C61 H24 SING N N 60 
0FX C5A H25 SING N N 61 
0FX C5A H26 SING N N 62 
0FX C5A H27 SING N N 63 
0FX N31 H28 SING N N 64 
# 
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 
0FX SMILES           ACDLabs              12.01 "O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(N)C(O)C3O)C)O)O)C" 
0FX InChI            InChI                1.03  
"InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1" 
0FX InChIKey         InChI                1.03  UIVJXHWSIFBBCY-LPGAPTBISA-N 
0FX SMILES_CANONICAL CACTVS               3.370 "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" 
0FX SMILES           CACTVS               3.370 "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" 
0FX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)N" 
0FX SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)N" 
# 
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 
0FX "SYSTEMATIC NAME" ACDLabs              12.01 
"(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-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)" 
0FX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3R,4S,5S,6R)-5-azanyl-6-methyl-3,4-bis(oxidanyl)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen 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 
0FX "Create component" 2012-01-04 RCSB 
# 
