data_UD7
# 
_chem_comp.id                                    UD7 
_chem_comp.name                                  
"[(2R,3R,4R,6R)-3-acetamido-6-methyl-4-oxidanyl-5-oxidanylidene-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N3 O16 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-08-02 
_chem_comp.pdbx_modified_date                    2013-08-23 
_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                        589.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UD7 
_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        4G5H 
_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 
UD7 N1    N1    N 0 1 N N N -58.753 -9.051  12.452 5.450  1.393  0.092  N1    UD7 1  
UD7 C2    C2    C 0 1 N N N -59.368 -8.111  13.348 5.985  2.498  -0.458 C2    UD7 2  
UD7 O2    O2    O 0 1 N N N -58.641 -7.346  14.037 6.269  2.501  -1.640 O2    UD7 3  
UD7 N3    N3    N 0 1 N N N -60.690 -8.066  13.460 6.210  3.599  0.282  N3    UD7 4  
UD7 C4    C4    C 0 1 N N N -61.511 -8.862  12.749 5.901  3.612  1.594  C4    UD7 5  
UD7 O4    O4    O 0 1 N N N -62.729 -8.696  12.917 6.104  4.609  2.264  O4    UD7 6  
UD7 C5    C5    C 0 1 N N N -60.957 -9.819  11.868 5.337  2.456  2.186  C5    UD7 7  
UD7 C6    C6    C 0 1 N N N -59.553 -9.881  11.731 5.116  1.367  1.419  C6    UD7 8  
UD7 PA    PA    P 0 1 N N N -58.479 -13.032 9.697  0.287  -2.688 0.386  PA    UD7 9  
UD7 PB    PB    P 0 1 N N N -56.606 -14.000 7.682  -2.512 -1.731 0.573  PB    UD7 10 
UD7 "C1'" "C1'" C 0 1 N N R -57.724 -13.385 5.302  -4.553 -0.031 0.285  "C1'" UD7 11 
UD7 "O1'" "O1'" O 0 1 N N N -57.672 -13.266 6.723  -3.266 -0.494 -0.128 "O1'" UD7 12 
UD7 O1A   O1A   O 0 1 N N N -59.673 -13.723 10.336 0.144  -4.238 -0.027 O1A   UD7 13 
UD7 C1B   C1B   C 0 1 N N R -57.275 -9.025  12.487 5.216  0.208  -0.738 C1B   UD7 14 
UD7 O1B   O1B   O 0 1 N N N -56.456 -15.419 7.172  -2.402 -1.481 2.028  O1B   UD7 15 
UD7 "C2'" "C2'" C 0 1 N N R -57.113 -12.089 4.706  -5.292 0.559  -0.919 "C2'" UD7 16 
UD7 "O2'" "O2'" O 0 1 N N N -55.525 -9.225  14.174 7.395  -0.911 -0.892 "O2'" UD7 17 
UD7 O2A   O2A   O 0 1 N N N -58.726 -11.908 8.696  0.460  -2.582 1.852  O2A   UD7 18 
UD7 C2B   C2B   C 0 1 N N R -56.784 -9.760  13.771 6.109  -0.970 -0.272 C2B   UD7 19 
UD7 O2B   O2B   O 0 1 N N N -55.404 -13.068 7.843  -3.351 -3.082 0.323  O2B   UD7 20 
UD7 "C3'" "C3'" C 0 1 N N R -57.952 -10.917 5.247  -6.686 1.020  -0.473 "C3'" UD7 21 
UD7 "O3'" "O3'" O 0 1 N N N -57.558 -9.754  4.518  -7.483 -0.115 -0.128 "O3'" UD7 22 
UD7 O3A   O3A   O 0 1 N N N -57.446 -14.129 9.074  -1.039 -1.890 -0.057 O3A   UD7 23 
UD7 C3B   C3B   C 0 1 N N S -56.525 -11.170 13.243 5.311  -2.199 -0.771 C3B   UD7 24 
UD7 O3B   O3B   O 0 1 N N N -55.720 -12.012 14.111 5.837  -2.664 -2.016 O3B   UD7 25 
UD7 "C4'" "C4'" C 0 1 N N N -59.452 -11.252 5.172  -6.518 1.915  0.738  "C4'" UD7 26 
UD7 "O4'" "O4'" O 0 1 N N N -60.246 -10.462 4.685  -7.073 2.986  0.804  "O4'" UD7 27 
UD7 C4B   C4B   C 0 1 N N R -55.948 -10.893 11.835 3.876  -1.668 -0.956 C4B   UD7 28 
UD7 O4B   O4B   O 0 1 N N N -56.588 -9.664  11.382 3.875  -0.290 -0.547 O4B   UD7 29 
UD7 "C5'" "C5'" C 0 1 N N R -59.938 -12.610 5.686  -5.630 1.423  1.861  "C5'" UD7 30 
UD7 "O5'" "O5'" O 0 1 N N N -59.129 -13.586 5.008  -4.397 0.969  1.294  "O5'" UD7 31 
UD7 C5B   C5B   C 0 1 N N N -56.211 -12.041 10.827 2.908  -2.473 -0.088 C5B   UD7 32 
UD7 O5B   O5B   O 0 1 N N N -57.570 -12.501 10.934 1.568  -2.052 -0.353 O5B   UD7 33 
UD7 "C6'" "C6'" C 0 1 N N N -61.440 -12.933 5.555  -6.319 0.270  2.594  "C6'" UD7 34 
UD7 "C7'" "C7'" C 0 1 N N N -54.744 -11.080 4.547  -4.689 2.074  -2.729 "C7'" UD7 35 
UD7 "O7'" "O7'" O 0 1 N N N -54.500 -10.873 3.353  -5.442 1.460  -3.455 "O7'" UD7 36 
UD7 "C8'" "C8'" C 0 1 N N N -54.004 -10.346 5.654  -3.917 3.251  -3.267 "C8'" UD7 37 
UD7 "N2'" "N2'" N 0 1 N N N -55.654 -11.985 4.970  -4.542 1.704  -1.442 "N2'" UD7 38 
UD7 H1    H1    H 0 1 N N N -61.094 -7.413  14.100 6.597  4.387  -0.131 H1    UD7 39 
UD7 H2    H2    H 0 1 N N N -61.595 -10.489 11.311 5.083  2.447  3.235  H2    UD7 40 
UD7 H3    H3    H 0 1 N N N -59.112 -10.593 11.049 4.687  0.476  1.853  H3    UD7 41 
UD7 H4    H4    H 0 1 N N N -57.134 -14.249 4.962  -5.126 -0.866 0.688  H4    UD7 42 
UD7 H5    H5    H 0 1 N N N -60.476 -13.338 10.006 0.027  -4.383 -0.976 H5    UD7 43 
UD7 H6    H6    H 0 1 N N N -56.944 -7.978  12.556 5.398  0.436  -1.788 H6    UD7 44 
UD7 H7    H7    H 0 1 N N N -57.262 -12.127 3.617  -5.389 -0.199 -1.695 H7    UD7 45 
UD7 H8    H8    H 0 1 N N N -55.226 -9.673  14.957 7.990  -1.627 -0.632 H8    UD7 46 
UD7 H9    H9    H 0 1 N N N -57.547 -9.747  14.564 6.203  -0.981 0.814  H9    UD7 47 
UD7 H10   H10   H 0 1 N N N -54.613 -13.523 7.580  -3.463 -3.309 -0.611 H10   UD7 48 
UD7 H11   H11   H 0 1 N N N -57.692 -10.782 6.307  -7.166 1.576  -1.279 H11   UD7 49 
UD7 H12   H12   H 0 1 N N N -58.327 -9.334  4.152  -8.378 0.106  0.162  H12   UD7 50 
UD7 H13   H13   H 0 1 N N N -57.503 -11.653 13.103 5.332  -2.995 -0.028 H13   UD7 51 
UD7 H14   H14   H 0 1 N N N -56.160 -12.119 14.946 6.757  -2.956 -1.970 H14   UD7 52 
UD7 H15   H15   H 0 1 N N N -54.862 -10.741 11.921 3.585  -1.743 -2.004 H15   UD7 53 
UD7 H16   H16   H 0 1 N N N -59.696 -12.652 6.758  -5.436 2.238  2.559  H16   UD7 54 
UD7 H17   H17   H 0 1 N N N -55.528 -12.876 11.042 3.008  -3.533 -0.320 H17   UD7 55 
UD7 H18   H18   H 0 1 N N N -56.032 -11.674 9.805  3.139  -2.307 0.964  H18   UD7 56 
UD7 H19   H19   H 0 1 N N N -62.028 -12.168 6.084  -6.504 -0.546 1.896  H19   UD7 57 
UD7 H20   H20   H 0 1 N N N -61.722 -12.941 4.492  -5.677 -0.082 3.402  H20   UD7 58 
UD7 H21   H21   H 0 1 N N N -61.642 -13.920 5.996  -7.266 0.616  3.007  H21   UD7 59 
UD7 H22   H22   H 0 1 N N N -53.272 -9.655  5.211  -3.298 3.672  -2.475 H22   UD7 60 
UD7 H23   H23   H 0 1 N N N -54.724 -9.778  6.262  -3.281 2.923  -4.090 H23   UD7 61 
UD7 H24   H24   H 0 1 N N N -53.481 -11.075 6.291  -4.613 4.009  -3.626 H24   UD7 62 
UD7 H25   H25   H 0 1 N N N -55.284 -12.704 5.558  -3.940 2.195  -0.861 H25   UD7 63 
# 
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 
UD7 "O7'" "C7'" DOUB N N 1  
UD7 "O3'" "C3'" SING N N 2  
UD7 "C7'" "N2'" SING N N 3  
UD7 "C7'" "C8'" SING N N 4  
UD7 "O4'" "C4'" DOUB N N 5  
UD7 "C2'" "N2'" SING N N 6  
UD7 "C2'" "C3'" SING N N 7  
UD7 "C2'" "C1'" SING N N 8  
UD7 "O5'" "C1'" SING N N 9  
UD7 "O5'" "C5'" SING N N 10 
UD7 "C4'" "C3'" SING N N 11 
UD7 "C4'" "C5'" SING N N 12 
UD7 "C1'" "O1'" SING N N 13 
UD7 "C6'" "C5'" SING N N 14 
UD7 "O1'" PB    SING N N 15 
UD7 O1B   PB    DOUB N N 16 
UD7 PB    O2B   SING N N 17 
UD7 PB    O3A   SING N N 18 
UD7 O2A   PA    DOUB N N 19 
UD7 O3A   PA    SING N N 20 
UD7 PA    O1A   SING N N 21 
UD7 PA    O5B   SING N N 22 
UD7 C5B   O5B   SING N N 23 
UD7 C5B   C4B   SING N N 24 
UD7 O4B   C4B   SING N N 25 
UD7 O4B   C1B   SING N N 26 
UD7 C6    C5    DOUB N N 27 
UD7 C6    N1    SING N N 28 
UD7 C4B   C3B   SING N N 29 
UD7 C5    C4    SING N N 30 
UD7 N1    C1B   SING N N 31 
UD7 N1    C2    SING N N 32 
UD7 C1B   C2B   SING N N 33 
UD7 C4    O4    DOUB N N 34 
UD7 C4    N3    SING N N 35 
UD7 C3B   C2B   SING N N 36 
UD7 C3B   O3B   SING N N 37 
UD7 C2    N3    SING N N 38 
UD7 C2    O2    DOUB N N 39 
UD7 C2B   "O2'" SING N N 40 
UD7 N3    H1    SING N N 41 
UD7 C5    H2    SING N N 42 
UD7 C6    H3    SING N N 43 
UD7 "C1'" H4    SING N N 44 
UD7 O1A   H5    SING N N 45 
UD7 C1B   H6    SING N N 46 
UD7 "C2'" H7    SING N N 47 
UD7 "O2'" H8    SING N N 48 
UD7 C2B   H9    SING N N 49 
UD7 O2B   H10   SING N N 50 
UD7 "C3'" H11   SING N N 51 
UD7 "O3'" H12   SING N N 52 
UD7 C3B   H13   SING N N 53 
UD7 O3B   H14   SING N N 54 
UD7 C4B   H15   SING N N 55 
UD7 "C5'" H16   SING N N 56 
UD7 C5B   H17   SING N N 57 
UD7 C5B   H18   SING N N 58 
UD7 "C6'" H19   SING N N 59 
UD7 "C6'" H20   SING N N 60 
UD7 "C6'" H21   SING N N 61 
UD7 "C8'" H22   SING N N 62 
UD7 "C8'" H23   SING N N 63 
UD7 "C8'" H24   SING N N 64 
UD7 "N2'" H25   SING N N 65 
# 
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 
UD7 SMILES           ACDLabs              12.01 "O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)C(O)C3NC(=O)C)C)O)O" 
UD7 InChI            InChI                1.03  
"InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1" 
UD7 InChIKey         InChI                1.03  XBILTLYIKDPORV-HZUXRPHDSA-N 
UD7 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@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)C1=O" 
UD7 SMILES           CACTVS               3.370 "C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(C)=O)[CH](O)C1=O" 
UD7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O" 
UD7 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=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 
UD7 "SYSTEMATIC NAME" ACDLabs              12.01 
"(2R,3R,4R,6R)-3-(acetylamino)-4-hydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" 
UD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
"[(2R,3R,4R,6R)-3-acetamido-6-methyl-4-oxidanyl-5-oxidanylidene-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(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 
UD7 "Create component" 2012-08-02 PDBJ 
UD7 "Initial release"  2013-08-28 RCSB 
# 
