data_SAJ
# 
_chem_comp.id                                    SAJ 
_chem_comp.name                                  
"(2S,3S,4R,5S,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N3 O18 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-08-14 
_chem_comp.pdbx_modified_date                    2015-10-09 
_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                        621.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SAJ 
_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        4R16 
_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 
SAJ N1    N1    N 0 1 N N N -5.616 8.725  11.596 6.117  1.166  -0.785 N1    SAJ 1  
SAJ C2    C2    C 0 1 N N N -5.904 7.510  10.911 6.285  1.473  0.514  C2    SAJ 2  
SAJ N3    N3    N 0 1 N N N -7.130 6.970  11.089 6.797  2.662  0.884  N3    SAJ 3  
SAJ C4    C4    C 0 1 N N N -8.115 7.472  11.870 7.153  3.568  -0.049 C4    SAJ 4  
SAJ C5    C5    C 0 1 N N N -7.856 8.679  12.572 6.982  3.257  -1.420 C5    SAJ 5  
SAJ C6    C6    C 0 1 N N N -6.594 9.255  12.397 6.466  2.057  -1.762 C6    SAJ 6  
SAJ O2    O2    O 0 1 N N N -5.074 6.970  10.192 5.968  0.666  1.367  O2    SAJ 7  
SAJ O4    O4    O 0 1 N N N -9.227 6.931  12.002 7.615  4.644  0.284  O4    SAJ 8  
SAJ C1C   C1C   C 0 1 N N R -4.300 9.366  11.447 5.563  -0.139 -1.156 C1C   SAJ 9  
SAJ C2C   C2C   C 0 1 N N R -4.222 10.754 10.832 6.484  -1.276 -0.661 C2C   SAJ 10 
SAJ O2C   O2C   O 0 1 N N N -4.284 10.723 9.432  7.325  -1.736 -1.721 O2C   SAJ 11 
SAJ C3C   C3C   C 0 1 N N S -2.906 11.287 11.380 5.505  -2.388 -0.223 C3C   SAJ 12 
SAJ C4C   C4C   C 0 1 N N R -2.821 10.630 12.758 4.109  -1.792 -0.506 C4C   SAJ 13 
SAJ O4C   O4C   O 0 1 N N N -3.675 9.502  12.694 4.306  -0.361 -0.480 O4C   SAJ 14 
SAJ O3C   O3C   O 0 1 N N N -1.808 10.865 10.608 5.712  -3.570 -1.000 O3C   SAJ 15 
SAJ C5C   C5C   C 0 1 N N N -3.271 11.568 13.871 3.120  -2.213 0.583  C5C   SAJ 16 
SAJ O5C   O5C   O 0 1 N N N -4.545 12.093 13.572 1.811  -1.749 0.243  O5C   SAJ 17 
SAJ PA    PA    P 0 1 N N N -5.522 12.577 14.682 0.520  -2.014 1.168  PA    SAJ 18 
SAJ O1A   O1A   O 0 1 N N N -6.770 13.046 14.030 0.381  -3.466 1.417  O1A   SAJ 19 
SAJ O2A   O2A   O 0 1 N N N -5.615 11.520 15.706 0.697  -1.243 2.570  O2A   SAJ 20 
SAJ O3A   O3A   O 0 1 N N N -4.661 13.809 15.275 -0.797 -1.469 0.419  O3A   SAJ 21 
SAJ PB    PB    P 0 1 N N N -3.876 14.048 16.712 -2.377 -1.687 0.635  PB    SAJ 22 
SAJ O1B   O1B   O 0 1 N N N -2.898 13.011 16.900 -2.794 -3.151 0.109  O1B   SAJ 23 
SAJ O2B   O2B   O 0 1 N N N -3.285 15.411 16.744 -2.699 -1.570 2.075  O2B   SAJ 24 
SAJ "O1'" "O1'" O 0 1 N N N -4.933 14.288 18.009 -3.191 -0.569 -0.190 "O1'" SAJ 25 
SAJ "C1'" "C1'" C 0 1 N N R -5.098 13.118 18.939 -4.611 -0.430 -0.119 "C1'" SAJ 26 
SAJ "C2'" "C2'" C 0 1 N N S -6.505 13.185 19.400 -5.138 0.116  -1.449 "C2'" SAJ 27 
SAJ "N2'" "N2'" N 0 1 N N N -6.753 12.022 20.252 -6.599 0.208  -1.397 "N2'" SAJ 28 
SAJ "C7'" "C7'" C 0 1 N N N -8.021 11.368 20.247 -7.353 -0.871 -1.690 "C7'" SAJ 29 
SAJ "O7'" "O7'" O 0 1 N N N -8.970 11.727 19.549 -6.821 -1.916 -1.997 "O7'" SAJ 30 
SAJ "C8'" "C8'" C 0 1 N N N -8.195 10.150 21.174 -8.856 -0.776 -1.636 "C8'" SAJ 31 
SAJ "C3'" "C3'" C 0 1 N N R -6.735 14.438 20.279 -4.546 1.508  -1.690 "C3'" SAJ 32 
SAJ "O3'" "O3'" O 0 1 N N N -7.967 14.368 20.981 -5.089 2.056  -2.893 "O3'" SAJ 33 
SAJ "C4'" "C4'" C 0 1 N N S -5.616 14.630 21.324 -4.902 2.414  -0.508 "C4'" SAJ 34 
SAJ "O4'" "O4'" O 0 1 N N N -5.846 15.742 22.106 -4.294 3.695  -0.687 "O4'" SAJ 35 
SAJ "C5'" "C5'" C 0 1 N N S -4.269 14.697 20.599 -4.385 1.779  0.786  "C5'" SAJ 36 
SAJ "O5'" "O5'" O 0 1 N N N -4.093 13.403 19.917 -4.950 0.475  0.933  "O5'" SAJ 37 
SAJ "C6'" "C6'" C 0 1 N N N -3.077 14.921 21.501 -4.784 2.635  1.960  "C6'" SAJ 38 
SAJ O6A   O6A   O 0 1 N N N -2.728 13.843 22.264 -4.285 3.875  2.086  O6A   SAJ 39 
SAJ O6B   O6B   O 0 1 N N N -2.588 16.195 21.375 -5.551 2.206  2.788  O6B   SAJ 40 
SAJ H1    H1    H 0 1 N N N -7.328 6.121  10.598 6.911  2.867  1.825  H1    SAJ 41 
SAJ H2    H2    H 0 1 N N N -8.600 9.131  13.212 7.260  3.970  -2.182 H2    SAJ 42 
SAJ H3    H3    H 0 1 N N N -6.377 10.172 12.924 6.328  1.803  -2.803 H3    SAJ 43 
SAJ H4    H4    H 0 1 N N N -3.682 8.706  10.821 5.429  -0.199 -2.236 H4    SAJ 44 
SAJ H5    H5    H 0 1 N N N -5.043 11.364 11.236 7.084  -0.940 0.185  H5    SAJ 45 
SAJ H6    H6    H 0 1 N N N -5.128 10.382 9.159  7.881  -2.490 -1.482 H6    SAJ 46 
SAJ H7    H7    H 0 1 N N N -2.947 12.382 11.480 5.622  -2.603 0.839  H7    SAJ 47 
SAJ H8    H8    H 0 1 N N N -1.782 10.320 12.945 3.751  -2.110 -1.485 H8    SAJ 48 
SAJ H9    H9    H 0 1 N N N -1.006 11.215 10.978 6.595  -3.953 -0.907 H9    SAJ 49 
SAJ H10   H10   H 0 1 N N N -3.319 11.012 14.819 3.111  -3.299 0.665  H10   SAJ 50 
SAJ H11   H11   H 0 1 N N N -2.550 12.393 13.966 3.423  -1.779 1.536  H11   SAJ 51 
SAJ H12   H12   H 0 1 N N N -6.523 11.265 15.817 0.794  -0.285 2.483  H12   SAJ 52 
SAJ H13   H13   H 0 1 N N N -2.039 13.402 17.012 -2.611 -3.299 -0.829 H13   SAJ 53 
SAJ H14   H14   H 0 1 N N N -4.900 12.172 18.413 -5.062 -1.403 0.078  H14   SAJ 54 
SAJ H15   H15   H 0 1 N N N -7.195 13.200 18.543 -4.843 -0.551 -2.259 H15   SAJ 55 
SAJ H16   H16   H 0 1 N N N -6.024 11.681 20.846 -7.024 1.044  -1.151 H16   SAJ 56 
SAJ H17   H17   H 0 1 N N N -9.215 9.751  21.069 -9.198 -0.017 -2.339 H17   SAJ 57 
SAJ H18   H18   H 0 1 N N N -7.467 9.373  20.898 -9.290 -1.740 -1.903 H18   SAJ 58 
SAJ H19   H19   H 0 1 N N N -8.027 10.456 22.217 -9.167 -0.504 -0.628 H19   SAJ 59 
SAJ H20   H20   H 0 1 N N N -6.737 15.318 19.619 -3.462 1.433  -1.780 H20   SAJ 60 
SAJ H21   H21   H 0 1 N N N -8.076 15.150 21.509 -4.757 2.939  -3.108 H21   SAJ 61 
SAJ H22   H22   H 0 1 N N N -5.604 13.732 21.959 -5.985 2.530  -0.451 H22   SAJ 62 
SAJ H23   H23   H 0 1 N N N -5.144 15.836 22.739 -4.478 4.321  0.026  H23   SAJ 63 
SAJ H24   H24   H 0 1 N N N -4.309 15.503 19.852 -3.299 1.702  0.744  H24   SAJ 64 
SAJ H25   H25   H 0 1 N N N -1.983 14.068 22.809 -4.570 4.387  2.856  H25   SAJ 65 
# 
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 
SAJ O2C   C2C   SING N N 1  
SAJ O2    C2    DOUB N N 2  
SAJ O3C   C3C   SING N N 3  
SAJ C2C   C3C   SING N N 4  
SAJ C2C   C1C   SING N N 5  
SAJ C2    N3    SING N N 6  
SAJ C2    N1    SING N N 7  
SAJ N3    C4    SING N N 8  
SAJ C3C   C4C   SING N N 9  
SAJ C1C   N1    SING N N 10 
SAJ C1C   O4C   SING N N 11 
SAJ N1    C6    SING N N 12 
SAJ C4    O4    DOUB N N 13 
SAJ C4    C5    SING N N 14 
SAJ C6    C5    DOUB N N 15 
SAJ O4C   C4C   SING N N 16 
SAJ C4C   C5C   SING N N 17 
SAJ O5C   C5C   SING N N 18 
SAJ O5C   PA    SING N N 19 
SAJ O1A   PA    DOUB N N 20 
SAJ PA    O3A   SING N N 21 
SAJ PA    O2A   SING N N 22 
SAJ O3A   PB    SING N N 23 
SAJ PB    O2B   DOUB N N 24 
SAJ PB    O1B   SING N N 25 
SAJ PB    "O1'" SING N N 26 
SAJ "O1'" "C1'" SING N N 27 
SAJ "C1'" "C2'" SING N N 28 
SAJ "C1'" "O5'" SING N N 29 
SAJ "C2'" "N2'" SING N N 30 
SAJ "C2'" "C3'" SING N N 31 
SAJ "O7'" "C7'" DOUB N N 32 
SAJ "O5'" "C5'" SING N N 33 
SAJ "C7'" "N2'" SING N N 34 
SAJ "C7'" "C8'" SING N N 35 
SAJ "C3'" "O3'" SING N N 36 
SAJ "C3'" "C4'" SING N N 37 
SAJ "C5'" "C4'" SING N N 38 
SAJ "C5'" "C6'" SING N N 39 
SAJ "C4'" "O4'" SING N N 40 
SAJ O6B   "C6'" DOUB N N 41 
SAJ "C6'" O6A   SING N N 42 
SAJ N3    H1    SING N N 43 
SAJ C5    H2    SING N N 44 
SAJ C6    H3    SING N N 45 
SAJ C1C   H4    SING N N 46 
SAJ C2C   H5    SING N N 47 
SAJ O2C   H6    SING N N 48 
SAJ C3C   H7    SING N N 49 
SAJ C4C   H8    SING N N 50 
SAJ O3C   H9    SING N N 51 
SAJ C5C   H10   SING N N 52 
SAJ C5C   H11   SING N N 53 
SAJ O2A   H12   SING N N 54 
SAJ O1B   H13   SING N N 55 
SAJ "C1'" H14   SING N N 56 
SAJ "C2'" H15   SING N N 57 
SAJ "N2'" H16   SING N N 58 
SAJ "C8'" H17   SING N N 59 
SAJ "C8'" H18   SING N N 60 
SAJ "C8'" H19   SING N N 61 
SAJ "C3'" H20   SING N N 62 
SAJ "O3'" H21   SING N N 63 
SAJ "C4'" H22   SING N N 64 
SAJ "O4'" H23   SING N N 65 
SAJ "C5'" H24   SING N N 66 
SAJ O6A   H25   SING N N 67 
# 
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 
SAJ SMILES           ACDLabs              12.01 "O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)O)C(O)C(O)C3NC(=O)C)O)O" 
SAJ InChI            InChI                1.03  
;InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1
;
SAJ InChIKey         InChI                1.03  DZOGQXKQLXAPND-XHUKORKBSA-N 
SAJ SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[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(O)=O" 
SAJ SMILES           CACTVS               3.385 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O" 
SAJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O" 
SAJ SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)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 
SAJ "SYSTEMATIC NAME" ACDLabs              12.01 
;(2S,3S,4R,5S,6R)-5-(acetylamino)-6-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
;
SAJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
"(2S,3S,4R,5S,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SAJ "Create component" 2014-08-14 PDBJ 
SAJ "Initial release"  2015-10-14 RCSB 
# 
