data_7SG
# 
_chem_comp.id                                    7SG 
_chem_comp.name                                  
;(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({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)
;
_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                     2016-12-03 
_chem_comp.pdbx_modified_date                    2017-01-06 
_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                        776.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7SG 
_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        5U24 
_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 
7SG O2P   O1  O 0 1 N N N 20.538 0.135  6.649  2.893  5.155  1.089  O2P   7SG 1  
7SG P     P1  P 0 1 N N N 20.153 1.307  7.539  4.060  4.896  1.960  P     7SG 2  
7SG O3P   O2  O 0 1 N N N 21.336 2.172  7.886  4.805  6.286  2.288  O3P   7SG 3  
7SG O1P   O3  O 0 1 N N N 19.016 2.166  7.039  3.565  4.216  3.333  O1P   7SG 4  
7SG O4P   O4  O 0 1 N N N 19.613 0.757  8.945  5.082  3.904  1.209  O4P   7SG 5  
7SG "C5'" C1  C 0 1 N N N 18.724 -0.355 9.052  4.692  2.630  0.693  "C5'" 7SG 6  
7SG C5P   C2  C 0 1 Y N N 17.943 -0.432 10.330 5.881  1.961  0.053  C5P   7SG 7  
7SG C4P   C3  C 0 1 Y N N 16.977 0.635  10.635 5.756  0.695  -0.529 C4P   7SG 8  
7SG "C4'" C4  C 0 1 N N N 16.641 1.747  9.739  4.462  -0.015 -0.531 "C4'" 7SG 9  
7SG C3P   C5  C 0 1 Y N N 16.243 0.422  11.890 6.897  0.119  -1.111 C3P   7SG 10 
7SG "O3'" O5  O 0 1 N N N 15.318 1.322  12.277 6.832  -1.107 -1.691 "O3'" 7SG 11 
7SG C2P   C6  C 0 1 Y N N 16.536 -0.742 12.753 8.091  0.825  -1.085 C2P   7SG 12 
7SG "C2'" C7  C 0 1 N N N 15.741 -0.841 14.029 9.326  0.223  -1.705 "C2'" 7SG 13 
7SG N1P   N1  N 0 1 Y N N 17.500 -1.632 12.393 8.158  2.015  -0.524 N1P   7SG 14 
7SG C6P   C8  C 0 1 Y N N 18.136 -1.489 11.231 7.109  2.592  0.028  C6P   7SG 15 
7SG O4    O6  O 0 1 N N N 18.133 13.092 3.343  -6.997 2.820  -4.762 O4    7SG 16 
7SG C4    C9  C 0 1 N N N 17.113 13.145 4.075  -6.697 2.664  -3.592 C4    7SG 17 
7SG N3    N2  N 0 1 N N N 16.561 14.317 4.463  -7.036 1.529  -2.948 N3    7SG 18 
7SG C2    C10 C 0 1 N N N 15.473 14.387 5.235  -6.705 1.357  -1.655 C2    7SG 19 
7SG O2    O7  O 0 1 N N N 15.017 15.524 5.553  -7.017 0.328  -1.088 O2    7SG 20 
7SG C5    C11 C 0 1 N N N 16.506 11.878 4.523  -5.985 3.671  -2.896 C5    7SG 21 
7SG C5M   C12 C 0 1 N N N 17.106 10.537 4.157  -5.589 4.947  -3.594 C5M   7SG 22 
7SG C6    C13 C 0 1 N N N 15.393 11.982 5.357  -5.666 3.473  -1.599 C6    7SG 23 
7SG N1    N3  N 0 1 N N N 14.879 13.190 5.687  -6.033 2.308  -0.981 N1    7SG 24 
7SG "C1'" C14 C 0 1 N N R 13.693 13.225 6.545  -5.686 2.093  0.426  "C1'" 7SG 25 
7SG "O4'" O8  O 0 1 N N N 13.903 12.380 7.668  -4.978 0.844  0.583  "O4'" 7SG 26 
7SG C2H   C15 C 0 1 N N N 12.447 12.679 5.851  -6.965 1.931  1.276  C2H   7SG 27 
7SG "C3'" C16 C 0 1 N N S 11.681 12.002 6.962  -6.589 0.856  2.320  "C3'" 7SG 28 
7SG O3H   O9  O 0 1 N N N 10.761 12.984 7.452  -6.675 1.391  3.643  O3H   7SG 29 
7SG C4H   C17 C 0 1 N N R 12.701 11.741 8.069  -5.126 0.496  1.977  C4H   7SG 30 
7SG C5H   C18 C 0 1 N N N 13.034 10.276 8.313  -4.884 -1.001 2.181  C5H   7SG 31 
7SG "O5'" O10 O 0 1 N N N 13.459 9.736  7.066  -3.517 -1.305 1.899  "O5'" 7SG 32 
7SG PA    P2  P 0 1 N N N 12.732 8.486  6.390  -2.908 -2.792 2.011  PA    7SG 33 
7SG O1A   O11 O 0 1 N N N 11.242 8.768  6.227  -2.957 -3.278 3.545  O1A   7SG 34 
7SG O2A   O12 O 0 1 N N N 13.481 8.142  5.160  -3.706 -3.716 1.175  O2A   7SG 35 
7SG O3A   O13 O 0 1 N N N 12.847 7.210  7.359  -1.382 -2.787 1.498  O3A   7SG 36 
7SG PB    P3  P 0 1 N N N 11.818 6.619  8.453  -0.374 -3.928 0.977  PB    7SG 37 
7SG O1B   O14 O 0 1 N N N 10.520 6.065  7.911  -1.079 -4.810 0.021  O1B   7SG 38 
7SG O2B   O15 O 0 1 N N N 11.738 7.502  9.645  0.145  -4.799 2.228  O2B   7SG 39 
7SG O3B   O16 O 0 1 N N N 12.846 5.438  8.877  0.884  -3.240 0.245  O3B   7SG 40 
7SG O4Q   O17 O 0 1 N N N 15.449 2.172  7.093  3.664  -2.901 -3.195 O4Q   7SG 41 
7SG C4Q   C19 C 0 1 N N R 15.421 3.441  7.744  2.648  -2.157 -2.521 C4Q   7SG 42 
7SG C5Q   C20 C 0 1 N N R 14.593 4.412  6.940  1.345  -2.962 -2.513 C5Q   7SG 43 
7SG O5Q   O18 O 0 1 N N N 13.213 4.057  7.100  1.543  -4.178 -1.788 O5Q   7SG 44 
7SG C6Q   C21 C 0 1 N N N 14.753 4.501  5.439  0.936  -3.286 -3.951 C6Q   7SG 45 
7SG C3Q   C22 C 0 1 N N S 14.967 3.431  9.206  3.082  -1.889 -1.077 C3Q   7SG 46 
7SG N3Q   N4  N 0 1 N N N 15.547 2.349  9.993  4.367  -1.185 -1.075 N3Q   7SG 47 
7SG C2Q   C23 C 0 1 N N R 13.468 3.166  9.298  3.229  -3.225 -0.343 C2Q   7SG 48 
7SG O2Q   O19 O 0 1 N N N 13.033 3.326  10.632 3.564  -2.984 1.025  O2Q   7SG 49 
7SG C1Q   C24 C 0 1 N N R 12.689 4.116  8.401  1.904  -3.989 -0.419 C1Q   7SG 50 
7SG H1    H1  H 0 1 N N N 22.118 1.819  7.477  4.247  6.933  2.742  H1    7SG 51 
7SG H2    H2  H 0 1 N N N 18.703 1.826  6.209  4.280  4.018  3.954  H2    7SG 52 
7SG H3    H3  H 0 1 N N N 18.008 -0.298 8.219  4.319  2.007  1.506  H3    7SG 53 
7SG H4    H4  H 0 1 N N N 19.319 -1.276 8.962  3.907  2.764  -0.052 H4    7SG 54 
7SG H5    H5  H 0 1 N N N 17.279 2.037  8.917  3.594  0.443  -0.080 H5    7SG 55 
7SG H6    H6  H 0 1 N N N 14.934 1.047  13.101 6.609  -1.087 -2.631 H6    7SG 56 
7SG H7    H7  H 0 1 N N N 16.065 -1.726 14.596 9.385  0.515  -2.753 H7    7SG 57 
7SG H8    H8  H 0 1 N N N 15.905 0.063  14.634 10.209 0.582  -1.177 H8    7SG 58 
7SG H9    H9  H 0 1 N N N 14.671 -0.932 13.788 9.276  -0.863 -1.633 H9    7SG 59 
7SG H10   H10 H 0 1 N N N 18.857 -2.247 10.962 7.212  3.571  0.472  H10   7SG 60 
7SG H11   H11 H 0 1 N N N 16.986 15.169 4.158  -7.521 0.833  -3.419 H11   7SG 61 
7SG H12   H12 H 0 1 N N N 16.497 9.731  4.593  -5.935 4.918  -4.627 H12   7SG 62 
7SG H13   H13 H 0 1 N N N 17.126 10.431 3.062  -6.043 5.796  -3.082 H13   7SG 63 
7SG H14   H14 H 0 1 N N N 18.132 10.475 4.550  -4.504 5.049  -3.576 H14   7SG 64 
7SG H15   H15 H 0 1 N N N 14.934 11.085 5.746  -5.122 4.229  -1.053 H15   7SG 65 
7SG H16   H16 H 0 1 N N N 13.498 14.257 6.871  -5.083 2.921  0.798  H16   7SG 66 
7SG H17   H17 H 0 1 N N N 11.856 13.495 5.409  -7.218 2.870  1.769  H17   7SG 67 
7SG H18   H18 H 0 1 N N N 12.720 11.957 5.067  -7.795 1.588  0.657  H18   7SG 68 
7SG H19   H19 H 0 1 N N N 11.194 11.075 6.626  -7.233 -0.017 2.219  H19   7SG 69 
7SG H20   H20 H 0 1 N N N 10.247 12.612 8.159  -7.562 1.689  3.889  H20   7SG 70 
7SG H21   H21 H 0 1 N N N 12.328 12.182 9.005  -4.438 1.079  2.589  H21   7SG 71 
7SG H22   H22 H 0 1 N N N 12.143 9.740  8.673  -5.111 -1.269 3.213  H22   7SG 72 
7SG H23   H23 H 0 1 N N N 13.840 10.190 9.057  -5.528 -1.568 1.508  H23   7SG 73 
7SG H24   H24 H 0 1 N N N 11.000 8.677  5.313  -2.454 -2.717 4.152  H24   7SG 74 
7SG H25   H25 H 0 1 N N N 10.830 7.596  9.910  0.617  -4.284 2.897  H25   7SG 75 
7SG H26   H26 H 0 1 N N N 15.972 1.565  7.604  3.455  -3.108 -4.117 H26   7SG 76 
7SG H27   H27 H 0 1 N N N 16.449 3.834  7.744  2.488  -1.210 -3.036 H27   7SG 77 
7SG H28   H28 H 0 1 N N N 14.752 5.418  7.356  0.560  -2.377 -2.034 H28   7SG 78 
7SG H29   H29 H 0 1 N N N 15.791 4.772  5.196  0.009  -3.860 -3.945 H29   7SG 79 
7SG H30   H30 H 0 1 N N N 14.513 3.528  4.986  0.786  -2.359 -4.504 H30   7SG 80 
7SG H31   H31 H 0 1 N N N 14.071 5.268  5.043  1.722  -3.870 -4.429 H31   7SG 81 
7SG H32   H32 H 0 1 N N N 15.196 4.404  9.666  2.329  -1.279 -0.577 H32   7SG 82 
7SG H33   H33 H 0 1 N N N 13.277 2.136  8.963  4.017  -3.814 -0.812 H33   7SG 83 
7SG H34   H34 H 0 1 N N N 13.517 2.735  11.196 3.673  -3.789 1.551  H34   7SG 84 
7SG H35   H35 H 0 1 N N N 11.628 3.827  8.407  2.016  -4.959 0.065  H35   7SG 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 
7SG O4    C4    DOUB N N 1  
7SG C4    N3    SING N N 2  
7SG C4    C5    SING N N 3  
7SG C5M   C5    SING N N 4  
7SG N3    C2    SING N N 5  
7SG C5    C6    DOUB N N 6  
7SG O2A   PA    DOUB N N 7  
7SG C2    O2    DOUB N N 8  
7SG C2    N1    SING N N 9  
7SG C6    N1    SING N N 10 
7SG C6Q   C5Q   SING N N 11 
7SG N1    "C1'" SING N N 12 
7SG C2H   "C1'" SING N N 13 
7SG C2H   "C3'" SING N N 14 
7SG O1A   PA    SING N N 15 
7SG PA    "O5'" SING N N 16 
7SG PA    O3A   SING N N 17 
7SG "C1'" "O4'" SING N N 18 
7SG O2P   P     DOUB N N 19 
7SG C5Q   O5Q   SING N N 20 
7SG C5Q   C4Q   SING N N 21 
7SG "C3'" O3H   SING N N 22 
7SG "C3'" C4H   SING N N 23 
7SG O1P   P     SING N N 24 
7SG "O5'" C5H   SING N N 25 
7SG O4Q   C4Q   SING N N 26 
7SG O5Q   C1Q   SING N N 27 
7SG O3A   PB    SING N N 28 
7SG P     O3P   SING N N 29 
7SG P     O4P   SING N N 30 
7SG "O4'" C4H   SING N N 31 
7SG C4Q   C3Q   SING N N 32 
7SG O1B   PB    DOUB N N 33 
7SG C4H   C5H   SING N N 34 
7SG C1Q   O3B   SING N N 35 
7SG C1Q   C2Q   SING N N 36 
7SG PB    O3B   SING N N 37 
7SG PB    O2B   SING N N 38 
7SG O4P   "C5'" SING N N 39 
7SG "C5'" C5P   SING N N 40 
7SG C3Q   C2Q   SING N N 41 
7SG C3Q   N3Q   SING N N 42 
7SG C2Q   O2Q   SING N N 43 
7SG "C4'" N3Q   DOUB N N 44 
7SG "C4'" C4P   SING N N 45 
7SG C5P   C4P   DOUB Y N 46 
7SG C5P   C6P   SING Y N 47 
7SG C4P   C3P   SING Y N 48 
7SG C6P   N1P   DOUB Y N 49 
7SG C3P   "O3'" SING N N 50 
7SG C3P   C2P   DOUB Y N 51 
7SG N1P   C2P   SING Y N 52 
7SG C2P   "C2'" SING N N 53 
7SG O3P   H1    SING N N 54 
7SG O1P   H2    SING N N 55 
7SG "C5'" H3    SING N N 56 
7SG "C5'" H4    SING N N 57 
7SG "C4'" H5    SING N N 58 
7SG "O3'" H6    SING N N 59 
7SG "C2'" H7    SING N N 60 
7SG "C2'" H8    SING N N 61 
7SG "C2'" H9    SING N N 62 
7SG C6P   H10   SING N N 63 
7SG N3    H11   SING N N 64 
7SG C5M   H12   SING N N 65 
7SG C5M   H13   SING N N 66 
7SG C5M   H14   SING N N 67 
7SG C6    H15   SING N N 68 
7SG "C1'" H16   SING N N 69 
7SG C2H   H17   SING N N 70 
7SG C2H   H18   SING N N 71 
7SG "C3'" H19   SING N N 72 
7SG O3H   H20   SING N N 73 
7SG C4H   H21   SING N N 74 
7SG C5H   H22   SING N N 75 
7SG C5H   H23   SING N N 76 
7SG O1A   H24   SING N N 77 
7SG O2B   H25   SING N N 78 
7SG O4Q   H26   SING N N 79 
7SG C4Q   H27   SING N N 80 
7SG C5Q   H28   SING N N 81 
7SG C6Q   H29   SING N N 82 
7SG C6Q   H30   SING N N 83 
7SG C6Q   H31   SING N N 84 
7SG C3Q   H32   SING N N 85 
7SG C2Q   H33   SING N N 86 
7SG O2Q   H34   SING N N 87 
7SG C1Q   H35   SING 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 
7SG SMILES           ACDLabs              12.01 "O=P(O)(OCc1c(c(O)c(C)nc1)\C=N\C4C(O)C(OC(OP(OP(OCC3OC(N2C(NC(=O)C(=C2)C)=O)CC3O)(O)=O)(O)=O)C4O)C)O" 
7SG InChI            InChI                1.03  
;InChI=1S/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)18(20(31)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
;
7SG InChIKey         InChI                1.03  UJDWKFAFGYHSFM-QBLVGKJYSA-N 
7SG SMILES_CANONICAL CACTVS               3.385 "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](N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O)[C@H]1O" 
7SG SMILES           CACTVS               3.385 "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](N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O)[CH]1O" 
7SG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)C)O)O" 
7SG SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O)OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)O)C)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 
7SG "SYSTEMATIC NAME" ACDLabs              12.01 
;(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({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)
;
7SG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl-4-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3,5-bis(oxidanyl)oxan-2-yl] 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 
7SG "Create component" 2016-12-03 RCSB 
7SG "Initial release"  2017-01-11 RCSB 
# 
