data_DUS
#

_chem_comp.id                                   DUS
_chem_comp.name                                 "2'-deoxy-5'-O-sulfouridine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H12 N2 O8 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2'-deoxyuridine-5'-monosulfate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-03-09
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       308.265
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DUS
_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       5IOR
_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
DUS  O7   O1   O  0  1  N  N  N   8.736  20.969  1.755  -4.674   0.037   0.667  O7   DUS   1  
DUS  S    S1   S  0  1  N  N  N   9.045  20.721  3.115  -3.963   0.977  -0.127  S    DUS   2  
DUS  O5   O2   O  0  1  N  N  N  10.280  20.926  3.726  -4.542   1.656  -1.232  O5   DUS   3  
DUS  O6   O3   O  0  1  N  N  N   7.977  21.396  3.974  -3.464   2.053   0.826  O6   DUS   4  
DUS  O4   O4   O  0  1  N  N  N   8.684  19.192  3.360  -2.740   0.247  -0.664  O4   DUS   5  
DUS  C8   C1   C  0  1  N  N  N   8.909  18.482  4.613  -2.139  -0.648   0.274  C8   DUS   6  
DUS  C7   C2   C  0  1  N  N  R   8.309  17.102  4.505  -0.925  -1.322  -0.370  C7   DUS   7  
DUS  C    C3   C  0  1  N  N  S   8.742  16.278  3.296  -0.311  -2.359   0.596  C    DUS   8  
DUS  O    O5   O  0  1  N  N  N   8.767  14.886  3.618  -0.760  -3.676   0.269  O    DUS   9  
DUS  O3   O6   O  0  1  N  N  N   6.872  17.185  4.439   0.125  -0.357  -0.596  O3   DUS  10  
DUS  C2   C4   C  0  1  N  N  R   6.424  16.865  3.134   1.336  -1.134  -0.719  C2   DUS  11  
DUS  C1   C5   C  0  1  N  N  N   7.658  16.575  2.279   1.211  -2.233   0.363  C1   DUS  12  
DUS  N    N1   N  0  1  N  N  N   5.619  18.003  2.632   2.509  -0.294  -0.465  N    DUS  13  
DUS  C6   C6   C  0  1  N  N  N   5.591  19.237  3.262   3.519  -0.243  -1.387  C6   DUS  14  
DUS  C5   C7   C  0  1  N  N  N   4.954  20.295  2.727   4.599   0.532  -1.153  C5   DUS  15  
DUS  C4   C8   C  0  1  N  N  N   4.283  20.159  1.465   4.665   1.279   0.048  C4   DUS  16  
DUS  O1   O7   O  0  1  N  N  N   3.687  21.062  0.854   5.629   1.985   0.281  O1   DUS  17  
DUS  N1   N2   N  0  1  N  N  N   4.343  18.896  0.918   3.649   1.202   0.931  N1   DUS  18  
DUS  C3   C9   C  0  1  N  N  N   4.957  17.792  1.443   2.581   0.425   0.670  C3   DUS  19  
DUS  O2   O8   O  0  1  N  N  N   4.920  16.708  0.888   1.672   0.366   1.476  O2   DUS  20  
DUS  H1   H1   H  0  1  N  N  N   9.989  18.401  4.803  -1.821  -0.092   1.155  H1   DUS  21  
DUS  H2   H2   H  0  1  N  N  N   8.431  19.029  5.439  -2.864  -1.408   0.566  H2   DUS  22  
DUS  H3   H3   H  0  1  N  N  N   8.589  16.541  5.409  -1.210  -1.799  -1.308  H3   DUS  23  
DUS  H4   H4   H  0  1  N  N  N   9.718  16.627  2.928  -0.563  -2.116   1.628  H4   DUS  24  
DUS  H5   H5   H  0  1  N  N  N   9.452  14.720  4.256  -0.405  -4.367   0.844  H5   DUS  25  
DUS  H6   H6   H  0  1  N  N  N   5.796  15.962  3.161   1.399  -1.583  -1.710  H6   DUS  26  
DUS  H7   H7   H  0  1  N  N  N   7.486  15.707  1.625   1.714  -1.926   1.280  H7   DUS  27  
DUS  H8   H8   H  0  1  N  N  N   7.924  17.449  1.666   1.622  -3.175  -0.001  H8   DUS  28  
DUS  H9   H9   H  0  1  N  N  N   6.095  19.353  4.210   3.451  -0.820  -2.297  H9   DUS  29  
DUS  H10  H10  H  0  1  N  N  N   4.948  21.243  3.245   5.404   0.581  -1.872  H10  DUS  30  
DUS  H11  H11  H  0  1  N  N  N   3.886  18.772  0.037   3.684   1.713   1.754  H11  DUS  31  
DUS  H12  H12  H  0  1  N  N  N   8.387  21.803  4.728  -4.168   2.581   1.227  H12  DUS  32  
#   #
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
DUS  O1  C4   DOUB  N  N   1  
DUS  O2  C3   DOUB  N  N   2  
DUS  N1  C3   SING  N  N   3  
DUS  N1  C4   SING  N  N   4  
DUS  C3  N    SING  N  N   5  
DUS  C4  C5   SING  N  N   6  
DUS  O7  S    DOUB  N  N   7  
DUS  C1  C2   SING  N  N   8  
DUS  C1  C    SING  N  N   9  
DUS  N   C2   SING  N  N  10  
DUS  N   C6   SING  N  N  11  
DUS  C5  C6   DOUB  N  N  12  
DUS  S   O4   SING  N  N  13  
DUS  S   O5   DOUB  N  N  14  
DUS  S   O6   SING  N  N  15  
DUS  C2  O3   SING  N  N  16  
DUS  C   O    SING  N  N  17  
DUS  C   C7   SING  N  N  18  
DUS  O4  C8   SING  N  N  19  
DUS  O3  C7   SING  N  N  20  
DUS  C7  C8   SING  N  N  21  
DUS  C8  H1   SING  N  N  22  
DUS  C8  H2   SING  N  N  23  
DUS  C7  H3   SING  N  N  24  
DUS  C   H4   SING  N  N  25  
DUS  O   H5   SING  N  N  26  
DUS  C2  H6   SING  N  N  27  
DUS  C1  H7   SING  N  N  28  
DUS  C1  H8   SING  N  N  29  
DUS  C6  H9   SING  N  N  30  
DUS  C5  H10  SING  N  N  31  
DUS  N1  H11  SING  N  N  32  
DUS  O6  H12  SING  N  N  33  
#   #
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
DUS  SMILES            ACDLabs               12.01  "O=S(OCC1C(O)CC(O1)N2C=CC(=O)NC2=O)(=O)O"  
DUS  InChI             InChI                 1.03   "InChI=1S/C9H12N2O8S/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H,15,16,17)/t5-,6+,8+/m0/s1"  
DUS  InChIKey          InChI                 1.03   NVGOTALEIZLWEI-SHYZEUOFSA-N  
DUS  SMILES_CANONICAL  CACTVS                3.385  "O[C@H]1C[C@@H](O[C@@H]1CO[S](O)(=O)=O)N2C=CC(=O)NC2=O"  
DUS  SMILES            CACTVS                3.385  "O[CH]1C[CH](O[CH]1CO[S](O)(=O)=O)N2C=CC(=O)NC2=O"  
DUS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COS(=O)(=O)O)O"  
DUS  SMILES            "OpenEye OEToolkits"  2.0.4  "C1C(C(OC1N2C=CC(=O)NC2=O)COS(=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
DUS  "SYSTEMATIC NAME"  ACDLabs               12.01  "2'-deoxy-5'-O-sulfouridine"  
DUS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.4  "[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen sulfate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DUS  "Create component"  2016-03-09  RCSB  
DUS  "Initial release"   2016-06-08  RCSB  
DUS  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     DUS
_pdbx_chem_comp_synonyms.name        "2'-deoxyuridine-5'-monosulfate"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
